methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate

C25H31N3O3 — CID 145203034

IUPACmethyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1ccc(OC(C)C)cc1)n2[C@H]1CCCC(C)C1
InChIInChI=1S/C25H31N3O3/c1-16(2)31-21-11-9-19(10-12-21)26-25-27-22-15-18(24(29)30-4)8-13-23(22)28(25)20-7-5-6-17(3)14-20/h8-13,15-17,20H,5-7,14H2,1-4H3,(H,26,27)/t17?,20-/m0/s1
InChIKeyFMJPEVIOZQGCAB-OZBJMMHXSA-N
MW421.54 g/mol
LogP6.10
Rot. Bonds6

About methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate

methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate (PubChem CID 145203034) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate
PubChem CID145203034
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Namemethyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1ccc(OC(C)C)cc1)n2[C@H]1CCCC(C)C1
InChIInChI=1S/C25H31N3O3/c1-16(2)31-21-11-9-19(10-12-21)26-25-27-22-15-18(24(29)30-4)8-13-23(22)28(25)20-7-5-6-17(3)14-20/h8-13,15-17,20H,5-7,14H2,1-4H3,(H,26,27)/t17?,20-/m0/s1
InChIKeyFMJPEVIOZQGCAB-OZBJMMHXSA-N
XLogP6.10
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid
CID 138488767
6-methyl-1-[(1S,3R)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid
CID 138487350
1-[(1R,3R)-3-methylcyclohexyl]-N-(4-propan-2-yloxyphenyl)benzimidazol-2-amine
CID 118311039
methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate
CID 144901671
methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 118318425
6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 138488128
2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid
CID 118310648
methyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate
CID 162614837
2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 118310469
2-[4-(difluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446836
3-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
CID 118310601
1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
CID 118311083

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate (CID 145203034) is methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1ccc(OC(C)C)cc1)n2[C@H]1CCCC(C)C1.
What is the InChIKey of methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate?
The InChIKey is FMJPEVIOZQGCAB-OZBJMMHXSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-16(2)31-21-11-9-19(10-12-21)26-25-27-22-15-18(24(29)30-4)8-13-23(22)28(25)20-7-5-6-17(3)14-20/h8-13,15-17,20H,5-7,14H2,1-4H3,(H,26,27)/t17?,20-/m0/s1.
What are the key properties of methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate?
methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate is sourced from PubChem (CID 145203034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).