1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate

C161H255N17O12S2 — CID 158225124

IUPAC1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate
SMILESCC(C)(C)c1cc(CC2COC2)ncn1.CC(C)(C)c1cccc(CN2CCN(CCCC(N)=O)CC2)c1.CC(C)(C)c1cccc(N2CCS(=O)(=O)CC2)c1.CC(C)(C)c1cccc(OC2CCN(S(C)(=O)=O)C2)c1.CC(c1cccc(C(C)(C)C)c1)N1CCN(C)CC1.CCOC(=O)CN1CCN(Cc2cccc(C(C)(C)C)c2)CC1.CN1CCN(Cc2ccc(C(C)(C)C)cc2)CC1.COc1cc(CN2CCN(C)CC2)cc(C(C)(C)C)c1.C[C@@H]1CC(Nc2cccc(C(C)(C)C)c2)CCO1.C[C@H]1CC(Nc2cccc(C(C)(C)C)c2)CCO1
InChIInChI=1S/C19H31N3O.C19H30N2O2.C17H28N2O.C17H28N2.C16H26N2.2C16H25NO.C15H23NO3S.C14H21NO2S.C12H18N2O/c1-19(2,3)17-7-4-6-16(14-17)15-22-12-10-21(11-13-22)9-5-8-18(20)23;1-5-23-18(22)15-21-11-9-20(10-12-21)14-16-7-6-8-17(13-16)19(2,3)4;1-17(2,3)15-10-14(11-16(12-15)20-5)13-19-8-6-18(4)7-9-19;1-14(19-11-9-18(5)10-12-19)15-7-6-8-16(13-15)17(2,3)4;1-16(2,3)15-7-5-14(6-8-15)13-18-11-9-17(4)10-12-18;2*1-12-10-15(8-9-18-12)17-14-7-5-6-13(11-14)16(2,3)4;1-15(2,3)12-6-5-7-13(10-12)19-14-8-9-16(11-14)20(4,17)18;1-14(2,3)12-5-4-6-13(11-12)15-7-9-18(16,17)10-8-15;1-12(2,3)11-5-10(13-8-14-11)4-9-6-15-7-9/h4,6-7,14H,5,8-13,15H2,1-3H3,(H2,20,23);6-8,13H,5,9-12,14-15H2,1-4H3;10-12H,6-9,13H2,1-5H3;6-8,13-14H,9-12H2,1-5H3;5-8H,9-13H2,1-4H3;2*5-7,11-12,15,17H,8-10H2,1-4H3;5-7,10,14H,8-9,11H2,1-4H3;4-6,11H,7-10H2,1-3H3;5,8-9H,4,6-7H2,1-3H3/t;;;;;2*12-,15?;;;/m.....10.../s1
InChIKeyGDRXXBGEUVNULV-CJIIYZDISA-N
MW2685.05 g/mol
LogP28.30
Rot. Bonds28

About 1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate

1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate (PubChem CID 158225124) has the molecular formula C161H255N17O12S2 and a molecular weight of 2685.05 g/mol. Its IUPAC name is 1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Name1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate
PubChem CID158225124
Molecular FormulaC161H255N17O12S2
Molecular Weight2685.05 g/mol
Exact Mass2682.93
IUPAC Name1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate
SMILESCC(C)(C)c1cc(CC2COC2)ncn1.CC(C)(C)c1cccc(CN2CCN(CCCC(N)=O)CC2)c1.CC(C)(C)c1cccc(N2CCS(=O)(=O)CC2)c1.CC(C)(C)c1cccc(OC2CCN(S(C)(=O)=O)C2)c1.CC(c1cccc(C(C)(C)C)c1)N1CCN(C)CC1.CCOC(=O)CN1CCN(Cc2cccc(C(C)(C)C)c2)CC1.CN1CCN(Cc2ccc(C(C)(C)C)cc2)CC1.COc1cc(CN2CCN(C)CC2)cc(C(C)(C)C)c1.C[C@@H]1CC(Nc2cccc(C(C)(C)C)c2)CCO1.C[C@H]1CC(Nc2cccc(C(C)(C)C)c2)CCO1
InChIInChI=1S/C19H31N3O.C19H30N2O2.C17H28N2O.C17H28N2.C16H26N2.2C16H25NO.C15H23NO3S.C14H21NO2S.C12H18N2O/c1-19(2,3)17-7-4-6-16(14-17)15-22-12-10-21(11-13-22)9-5-8-18(20)23;1-5-23-18(22)15-21-11-9-20(10-12-21)14-16-7-6-8-17(13-16)19(2,3)4;1-17(2,3)15-10-14(11-16(12-15)20-5)13-19-8-6-18(4)7-9-19;1-14(19-11-9-18(5)10-12-19)15-7-6-8-16(13-15)17(2,3)4;1-16(2,3)15-7-5-14(6-8-15)13-18-11-9-17(4)10-12-18;2*1-12-10-15(8-9-18-12)17-14-7-5-6-13(11-14)16(2,3)4;1-15(2,3)12-6-5-7-13(10-12)19-14-8-9-16(11-14)20(4,17)18;1-14(2,3)12-5-4-6-13(11-12)15-7-9-18(16,17)10-8-15;1-12(2,3)11-5-10(13-8-14-11)4-9-6-15-7-9/h4,6-7,14H,5,8-13,15H2,1-3H3,(H2,20,23);6-8,13H,5,9-12,14-15H2,1-4H3;10-12H,6-9,13H2,1-5H3;6-8,13-14H,9-12H2,1-5H3;5-8H,9-13H2,1-4H3;2*5-7,11-12,15,17H,8-10H2,1-4H3;5-7,10,14H,8-9,11H2,1-4H3;4-6,11H,7-10H2,1-3H3;5,8-9H,4,6-7H2,1-3H3/t;;;;;2*12-,15?;;;/m.....10.../s1
InChIKeyGDRXXBGEUVNULV-CJIIYZDISA-N
XLogP28.30
TPSA272.54 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002685.05
LogP ≤ 528.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Analyze 1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

4-tert-butyl-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine;3-(4-tert-butylphenoxy)-N,N-dimethylpropan-1-amine;3-(4-tert-butylphenoxy)-1-methylpyrrolidine;3-(4-tert-butylphenoxy)pyrrolidine;2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]-N,N-dimethylacetamide;2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]-N-methylacetamide;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]-N-methylbutanamide;4-(4-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;4-tert-butyl-6-(piperidin-4-ylmethyl)pyrimidine;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine
CID 159471554
4-tert-butyl-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine;3-(4-tert-butylphenoxy)-N,N-dimethylpropan-1-amine;3-(4-tert-butylphenoxy)-1-methylpyrrolidine;3-(4-tert-butylphenoxy)pyrrolidine;2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]-N,N-dimethylacetamide;2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]-N-methylacetamide;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]-N-methylbutanamide;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]propan-2-one;4-(4-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;4-tert-butyl-6-(piperidin-4-ylmethyl)pyrimidine;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine
CID 161897997
1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]acetamide;bis(5-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]pentan-2-one);4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate;methane
CID 157527476
CID 157694505
CID 157694505
2-tert-butyl-1-methylimidazole;5-tert-butyl-N-(oxan-4-yl)-1H-pyrazol-3-amine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate
CID 158307975
1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate
CID 158572411
1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;2-tert-butyl-1-methylimidazole;5-tert-butyl-N-(oxan-4-yl)-1H-pyrazol-3-amine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;5-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]pentan-2-one;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate
CID 158621349
1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;2-tert-butyl-1-methylimidazole;5-tert-butyl-N-(oxan-4-yl)-1H-pyrazol-3-amine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]propan-2-one;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate
CID 159058450
1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]acetamide;bis(5-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]pentan-2-one);4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate
CID 159243564
4-tert-butyl-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine;3-(4-tert-butylphenoxy)-N,N-dimethylpropan-1-amine;3-(4-tert-butylphenoxy)-1-methylpyrrolidine;3-(4-tert-butylphenoxy)pyrrolidine;2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]-N,N-dimethylacetamide;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]-N-methylbutanamide;4-(4-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;4-tert-butyl-6-(piperidin-4-ylmethyl)pyrimidine
CID 159892017
2-tert-butyl-1-methylimidazole;5-tert-butyl-N-(oxan-4-yl)-1H-pyrazol-3-amine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]propan-2-one;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate
CID 160240974
1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanoic acid;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]acetamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate
CID 161345774

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate?
The IUPAC name of 1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate (CID 158225124) is 1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate.
What is the SMILES notation for 1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate?
The canonical SMILES for 1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate is CC(C)(C)c1cc(CC2COC2)ncn1.CC(C)(C)c1cccc(CN2CCN(CCCC(N)=O)CC2)c1.CC(C)(C)c1cccc(N2CCS(=O)(=O)CC2)c1.CC(C)(C)c1cccc(OC2CCN(S(C)(=O)=O)C2)c1.CC(c1cccc(C(C)(C)C)c1)N1CCN(C)CC1.CCOC(=O)CN1CCN(Cc2cccc(C(C)(C)C)c2)CC1.CN1CCN(Cc2ccc(C(C)(C)C)cc2)CC1.COc1cc(CN2CCN(C)CC2)cc(C(C)(C)C)c1.C[C@@H]1CC(Nc2cccc(C(C)(C)C)c2)CCO1.C[C@H]1CC(Nc2cccc(C(C)(C)C)c2)CCO1.
What is the InChIKey of 1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate?
The InChIKey is GDRXXBGEUVNULV-CJIIYZDISA-N. The full InChI is InChI=1S/C19H31N3O.C19H30N2O2.C17H28N2O.C17H28N2.C16H26N2.2C16H25NO.C15H23NO3S.C14H21NO2S.C12H18N2O/c1-19(2,3)17-7-4-6-16(14-17)15-22-12-10-21(11-13-22)9-5-8-18(20)23;1-5-23-18(22)15-21-11-9-20(10-12-21)14-16-7-6-8-17(13-16)19(2,3)4;1-17(2,3)15-10-14(11-16(12-15)20-5)13-19-8-6-18(4)7-9-19;1-14(19-11-9-18(5)10-12-19)15-7-6-8-16(13-15)17(2,3)4;1-16(2,3)15-7-5-14(6-8-15)13-18-11-9-17(4)10-12-18;2*1-12-10-15(8-9-18-12)17-14-7-5-6-13(11-14)16(2,3)4;1-15(2,3)12-6-5-7-13(10-12)19-14-8-9-16(11-14)20(4,17)18;1-14(2,3)12-5-4-6-13(11-12)15-7-9-18(16,17)10-8-15;1-12(2,3)11-5-10(13-8-14-11)4-9-6-15-7-9/h4,6-7,14H,5,8-13,15H2,1-3H3,(H2,20,23);6-8,13H,5,9-12,14-15H2,1-4H3;10-12H,6-9,13H2,1-5H3;6-8,13-14H,9-12H2,1-5H3;5-8H,9-13H2,1-4H3;2*5-7,11-12,15,17H,8-10H2,1-4H3;5-7,10,14H,8-9,11H2,1-4H3;4-6,11H,7-10H2,1-3H3;5,8-9H,4,6-7H2,1-3H3/t;;;;;2*12-,15?;;;/m.....10.../s1.
What are the key properties of 1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate?
1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate has a molecular weight of 2685.05 g/mol, XLogP of 28.30, 28 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-5-methoxyphenyl)methyl]-4-methylpiperazine;4-tert-butyl-6-(oxetan-3-ylmethyl)pyrimidine;3-(3-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;1-[1-(3-tert-butylphenyl)ethyl]-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;(2S)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;(2R)-N-(3-tert-butylphenyl)-2-methyloxan-4-amine;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]butanamide;4-(3-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide;ethyl 2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 158225124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).