cumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol

C130H187N11O12 — CID 160819700

IUPACcumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol
SMILESCC(C)c1ccc(Cn2ccnc2)cc1.CC(C)c1ccc(N2CCC(C)(O)C2)cc1.CC(C)c1ccc(N2CCN(C3COC3)CC2)cc1.CC(C)c1ccc(N2CCO[C@@H](CO)C2)cc1.CC(C)c1ccccc1.COc1cc(C(C)C)ccc1C(=O)N1CCN(C2COC2)CC1.COc1cc(C(C)C)ccc1N1CCN(C2COC2)CC1.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cn1.COc1cccc(C(C)C)c1
InChIInChI=1S/C18H26N2O3.C17H26N2O2.C16H24N2O.C14H21NO2.C14H21NO.C13H16N2.2C10H14O.C9H13NO.C9H12/c1-13(2)14-4-5-16(17(10-14)22-3)18(21)20-8-6-19(7-9-20)15-11-23-12-15;1-13(2)14-4-5-16(17(10-14)20-3)19-8-6-18(7-9-19)15-11-21-12-15;1-13(2)14-3-5-15(6-4-14)17-7-9-18(10-8-17)16-11-19-12-16;1-11(2)12-3-5-13(6-4-12)15-7-8-17-14(9-15)10-16;1-11(2)12-4-6-13(7-5-12)15-9-8-14(3,16)10-15;1-11(2)13-5-3-12(4-6-13)9-15-8-7-14-10-15;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-5-4-6-10(7-9)11-3;1-7(2)8-4-5-9(11-3)10-6-8;1-8(2)9-6-4-3-5-7-9/h4-5,10,13,15H,6-9,11-12H2,1-3H3;4-5,10,13,15H,6-9,11-12H2,1-3H3;3-6,13,16H,7-12H2,1-2H3;3-6,11,14,16H,7-10H2,1-2H3;4-7,11,16H,8-10H2,1-3H3;3-8,10-11H,9H2,1-2H3;2*4-8H,1-3H3;4-7H,1-3H3;3-8H,1-2H3/t;;;14-;;;;;;/m...1....../s1
InChIKeySFJJUWGTAMSTPB-SZZZCGAZSA-N
MW2095.99 g/mol
LogP25.14
Rot. Bonds26

About cumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol

cumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol (PubChem CID 160819700) has the molecular formula C130H187N11O12 and a molecular weight of 2095.99 g/mol. Its IUPAC name is cumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol.

Molecular Properties

Compound Namecumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol
PubChem CID160819700
Molecular FormulaC130H187N11O12
Molecular Weight2095.99 g/mol
Exact Mass2094.44
IUPAC Namecumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol
SMILESCC(C)c1ccc(Cn2ccnc2)cc1.CC(C)c1ccc(N2CCC(C)(O)C2)cc1.CC(C)c1ccc(N2CCN(C3COC3)CC2)cc1.CC(C)c1ccc(N2CCO[C@@H](CO)C2)cc1.CC(C)c1ccccc1.COc1cc(C(C)C)ccc1C(=O)N1CCN(C2COC2)CC1.COc1cc(C(C)C)ccc1N1CCN(C2COC2)CC1.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cn1.COc1cccc(C(C)C)c1
InChIInChI=1S/C18H26N2O3.C17H26N2O2.C16H24N2O.C14H21NO2.C14H21NO.C13H16N2.2C10H14O.C9H13NO.C9H12/c1-13(2)14-4-5-16(17(10-14)22-3)18(21)20-8-6-19(7-9-20)15-11-23-12-15;1-13(2)14-4-5-16(17(10-14)20-3)19-8-6-18(7-9-19)15-11-21-12-15;1-13(2)14-3-5-15(6-4-14)17-7-9-18(10-8-17)16-11-19-12-16;1-11(2)12-3-5-13(6-4-12)15-7-8-17-14(9-15)10-16;1-11(2)12-4-6-13(7-5-12)15-9-8-14(3,16)10-15;1-11(2)13-5-3-12(4-6-13)9-15-8-7-14-10-15;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-5-4-6-10(7-9)11-3;1-7(2)8-4-5-9(11-3)10-6-8;1-8(2)9-6-4-3-5-7-9/h4-5,10,13,15H,6-9,11-12H2,1-3H3;4-5,10,13,15H,6-9,11-12H2,1-3H3;3-6,13,16H,7-12H2,1-2H3;3-6,11,14,16H,7-10H2,1-2H3;4-7,11,16H,8-10H2,1-3H3;3-8,10-11H,9H2,1-2H3;2*4-8H,1-3H3;4-7H,1-3H3;3-8H,1-2H3/t;;;14-;;;;;;/m...1....../s1
InChIKeySFJJUWGTAMSTPB-SZZZCGAZSA-N
XLogP25.14
TPSA197.23 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002095.99
LogP ≤ 525.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze cumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol with MolForge

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Related Compounds

(3E)-1-[(3R,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 158808673
4-tert-butyl-2-methoxy-N,N-dimethylbenzamide;3-(4-tert-butylphenyl)-N,N-dimethylpropanamide;(4-tert-butylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone;3-(4-tert-butylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one;3-(4-tert-butylphenyl)-1-morpholin-4-ylpropan-1-one;2-(4-tert-butylphenyl)-1-pyrrolidin-1-ylethanone;3-(4-tert-butylphenyl)-1-pyrrolidin-1-ylpropan-1-one;4-(5-tert-butyl-2-pyridinyl)morpholine
CID 160881957
(3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 161389330
cumene;1-(difluoromethoxy)-2-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol;4-(4-propan-2-ylphenyl)-1,4-thiazinane 1,1-dioxide
CID 161454438

Frequently Asked Questions

What is the IUPAC name of cumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol?
The IUPAC name of cumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol (CID 160819700) is cumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol.
What is the SMILES notation for cumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol?
The canonical SMILES for cumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol is CC(C)c1ccc(Cn2ccnc2)cc1.CC(C)c1ccc(N2CCC(C)(O)C2)cc1.CC(C)c1ccc(N2CCN(C3COC3)CC2)cc1.CC(C)c1ccc(N2CCO[C@@H](CO)C2)cc1.CC(C)c1ccccc1.COc1cc(C(C)C)ccc1C(=O)N1CCN(C2COC2)CC1.COc1cc(C(C)C)ccc1N1CCN(C2COC2)CC1.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cn1.COc1cccc(C(C)C)c1.
What is the InChIKey of cumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol?
The InChIKey is SFJJUWGTAMSTPB-SZZZCGAZSA-N. The full InChI is InChI=1S/C18H26N2O3.C17H26N2O2.C16H24N2O.C14H21NO2.C14H21NO.C13H16N2.2C10H14O.C9H13NO.C9H12/c1-13(2)14-4-5-16(17(10-14)22-3)18(21)20-8-6-19(7-9-20)15-11-23-12-15;1-13(2)14-4-5-16(17(10-14)20-3)19-8-6-18(7-9-19)15-11-21-12-15;1-13(2)14-3-5-15(6-4-14)17-7-9-18(10-8-17)16-11-19-12-16;1-11(2)12-3-5-13(6-4-12)15-7-8-17-14(9-15)10-16;1-11(2)12-4-6-13(7-5-12)15-9-8-14(3,16)10-15;1-11(2)13-5-3-12(4-6-13)9-15-8-7-14-10-15;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-5-4-6-10(7-9)11-3;1-7(2)8-4-5-9(11-3)10-6-8;1-8(2)9-6-4-3-5-7-9/h4-5,10,13,15H,6-9,11-12H2,1-3H3;4-5,10,13,15H,6-9,11-12H2,1-3H3;3-6,13,16H,7-12H2,1-2H3;3-6,11,14,16H,7-10H2,1-2H3;4-7,11,16H,8-10H2,1-3H3;3-8,10-11H,9H2,1-2H3;2*4-8H,1-3H3;4-7H,1-3H3;3-8H,1-2H3/t;;;14-;;;;;;/m...1....../s1.
What are the key properties of cumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol?
cumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol has a molecular weight of 2095.99 g/mol, XLogP of 25.14, 26 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-(oxetan-3-yl)piperazine;(2-methoxy-4-propan-2-ylphenyl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone;2-methoxy-5-propan-2-ylpyridine;3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol;1-(oxetan-3-yl)-4-(4-propan-2-ylphenyl)piperazine;1-[(4-propan-2-ylphenyl)methyl]imidazole;[(2R)-4-(4-propan-2-ylphenyl)morpholin-2-yl]methanol is sourced from PubChem (CID 160819700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).