3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole

C113H168FN12O7P3 — CID 158729203

IUPAC3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole
SMILESCC(C)(C)c1cc(F)cc(Cn2ccnc2)c1.CC(C)(C)c1ccc(N2CCN(CCP(C)(C)=O)CC2)cc1.CC(C)(C)c1ccc(N2CCNCC2=O)cc1.CC(C)(C)c1cccc(-c2nn[nH]n2)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CP(C)(C)=O)c1.COc1cc(P(C)(C)=O)ccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1OC1CCN(C2CC2)CC1
InChIInChI=1S/C19H29NO.C18H31N2OP.C14H17FN2.C14H20N2O.C13H21O2P.C13H21OP.C11H14N4.C11H15NO/c1-14-13-15(19(2,3)4)5-8-18(14)21-17-9-11-20(12-10-17)16-6-7-16;1-18(2,3)16-6-8-17(9-7-16)20-12-10-19(11-13-20)14-15-22(4,5)21;1-14(2,3)12-6-11(7-13(15)8-12)9-17-5-4-16-10-17;1-14(2,3)11-4-6-12(7-5-11)16-9-8-15-10-13(16)17;1-13(2,3)11-8-7-10(16(5,6)14)9-12(11)15-4;1-13(2,3)12-8-6-7-11(9-12)10-15(4,5)14;1-11(2,3)9-6-4-5-8(7-9)10-12-14-15-13-10;1-11(2,3)9-6-4-5-8(7-9)10(12)13/h5,8,13,16-17H,6-7,9-12H2,1-4H3;6-9H,10-15H2,1-5H3;4-8,10H,9H2,1-3H3;4-7,15H,8-10H2,1-3H3;7-9H,1-6H3;6-9H,10H2,1-5H3;4-7H,1-3H3,(H,12,13,14,15);4-7H,1-3H3,(H2,12,13)
InChIKeyIKWSNIWQQFLNDS-UHFFFAOYSA-N
MW1918.58 g/mol
LogP24.91
Rot. Bonds16

About 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole

3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole (PubChem CID 158729203) has the molecular formula C113H168FN12O7P3 and a molecular weight of 1918.58 g/mol. Its IUPAC name is 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole.

Molecular Properties

Compound Name3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole
PubChem CID158729203
Molecular FormulaC113H168FN12O7P3
Molecular Weight1918.58 g/mol
Exact Mass1917.24
IUPAC Name3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole
SMILESCC(C)(C)c1cc(F)cc(Cn2ccnc2)c1.CC(C)(C)c1ccc(N2CCN(CCP(C)(C)=O)CC2)cc1.CC(C)(C)c1ccc(N2CCNCC2=O)cc1.CC(C)(C)c1cccc(-c2nn[nH]n2)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CP(C)(C)=O)c1.COc1cc(P(C)(C)=O)ccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1OC1CCN(C2CC2)CC1
InChIInChI=1S/C19H29NO.C18H31N2OP.C14H17FN2.C14H20N2O.C13H21O2P.C13H21OP.C11H14N4.C11H15NO/c1-14-13-15(19(2,3)4)5-8-18(14)21-17-9-11-20(12-10-17)16-6-7-16;1-18(2,3)16-6-8-17(9-7-16)20-12-10-19(11-13-20)14-15-22(4,5)21;1-14(2,3)12-6-11(7-13(15)8-12)9-17-5-4-16-10-17;1-14(2,3)11-4-6-12(7-5-11)16-9-8-15-10-13(16)17;1-13(2,3)11-8-7-10(16(5,6)14)9-12(11)15-4;1-13(2,3)12-8-6-7-11(9-12)10-15(4,5)14;1-11(2,3)9-6-4-5-8(7-9)10-12-14-15-13-10;1-11(2,3)9-6-4-5-8(7-9)10(12)13/h5,8,13,16-17H,6-7,9-12H2,1-4H3;6-9H,10-15H2,1-5H3;4-8,10H,9H2,1-3H3;4-7,15H,8-10H2,1-3H3;7-9H,1-6H3;6-9H,10H2,1-5H3;4-7H,1-3H3,(H,12,13,14,15);4-7H,1-3H3,(H2,12,13)
InChIKeyIKWSNIWQQFLNDS-UHFFFAOYSA-N
XLogP24.91
TPSA227.10 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001918.58
LogP ≤ 524.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole with MolForge

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Related Compounds

1-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-[(3-tert-butylphenyl)methoxy]-4-methyl-2-propan-2-ylbenzene;1-(4-tert-butylphenyl)piperazin-2-one;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 158450268
3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 159310222
3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 160030650
1-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-4-methylpiperazine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-[(3-tert-butylphenyl)methoxy]-4-methyl-2-propan-2-ylbenzene;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine;1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]imidazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 160090114
3-tert-butylbenzamide;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 160364223
1-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-4-methylpiperazine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-[(3-tert-butylphenyl)methoxy]-4-methyl-2-propan-2-ylbenzene;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol;methane
CID 160523162
3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole
CID 160630669
3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;5-(3-tert-butylphenyl)-2,3-dihydro-1H-tetrazole;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 161632382
3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole
CID 161856241

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole?
The IUPAC name of 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole (CID 158729203) is 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole.
What is the SMILES notation for 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole?
The canonical SMILES for 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole is CC(C)(C)c1cc(F)cc(Cn2ccnc2)c1.CC(C)(C)c1ccc(N2CCN(CCP(C)(C)=O)CC2)cc1.CC(C)(C)c1ccc(N2CCNCC2=O)cc1.CC(C)(C)c1cccc(-c2nn[nH]n2)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CP(C)(C)=O)c1.COc1cc(P(C)(C)=O)ccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1OC1CCN(C2CC2)CC1.
What is the InChIKey of 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole?
The InChIKey is IKWSNIWQQFLNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO.C18H31N2OP.C14H17FN2.C14H20N2O.C13H21O2P.C13H21OP.C11H14N4.C11H15NO/c1-14-13-15(19(2,3)4)5-8-18(14)21-17-9-11-20(12-10-17)16-6-7-16;1-18(2,3)16-6-8-17(9-7-16)20-12-10-19(11-13-20)14-15-22(4,5)21;1-14(2,3)12-6-11(7-13(15)8-12)9-17-5-4-16-10-17;1-14(2,3)11-4-6-12(7-5-11)16-9-8-15-10-13(16)17;1-13(2,3)11-8-7-10(16(5,6)14)9-12(11)15-4;1-13(2,3)12-8-6-7-11(9-12)10-15(4,5)14;1-11(2,3)9-6-4-5-8(7-9)10-12-14-15-13-10;1-11(2,3)9-6-4-5-8(7-9)10(12)13/h5,8,13,16-17H,6-7,9-12H2,1-4H3;6-9H,10-15H2,1-5H3;4-8,10H,9H2,1-3H3;4-7,15H,8-10H2,1-3H3;7-9H,1-6H3;6-9H,10H2,1-5H3;4-7H,1-3H3,(H,12,13,14,15);4-7H,1-3H3,(H2,12,13).
What are the key properties of 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole?
3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole has a molecular weight of 1918.58 g/mol, XLogP of 24.91, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;5-(3-tert-butylphenyl)-2H-tetrazole is sourced from PubChem (CID 158729203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).