N-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide

C27H34ClN3O3 — CID 142545536

IUPACN-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide
SMILESCOc1ccc2c(nc(C(O)c3cccc(Cl)c3)n2C2CCCC(C)C2)c1CCC(C)NC=O
InChIInChI=1S/C27H34ClN3O3/c1-17-6-4-9-21(14-17)31-23-12-13-24(34-3)22(11-10-18(2)29-16-32)25(23)30-27(31)26(33)19-7-5-8-20(28)15-19/h5,7-8,12-13,15-18,21,26,33H,4,6,9-11,14H2,1-3H3,(H,29,32)
InChIKeyRLFXEBMHWCSYCS-UHFFFAOYSA-N
MW484.04 g/mol
LogP5.60
Rot. Bonds9

About N-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide

N-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide (PubChem CID 142545536) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is N-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide.

Molecular Properties

Compound NameN-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide
PubChem CID142545536
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC NameN-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide
SMILESCOc1ccc2c(nc(C(O)c3cccc(Cl)c3)n2C2CCCC(C)C2)c1CCC(C)NC=O
InChIInChI=1S/C27H34ClN3O3/c1-17-6-4-9-21(14-17)31-23-12-13-24(34-3)22(11-10-18(2)29-16-32)25(23)30-27(31)26(33)19-7-5-8-20(28)15-19/h5,7-8,12-13,15-18,21,26,33H,4,6,9-11,14H2,1-3H3,(H,29,32)
InChIKeyRLFXEBMHWCSYCS-UHFFFAOYSA-N
XLogP5.60
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-3-[(7S)-2-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 153224828
4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole
CID 104837645
2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid
CID 142546016
(1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 164710640
3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate
CID 142545586
trans-(1R,3R)-3-[(7S)-2-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 155138052
2-(4-aminopiperidin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 81371581
1-(3-chlorophenyl)-2-[4-(3,4-dimethoxyphenyl)butan-2-ylamino]ethanol
CID 18996354
3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane
CID 142545695
(3-chloro-4-methoxyphenyl)-(3-methylcyclohexyl)methanol
CID 65026372
3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid
CID 174401931
trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174210084

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide?
The IUPAC name of N-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide (CID 142545536) is N-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide.
What is the SMILES notation for N-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide?
The canonical SMILES for N-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide is COc1ccc2c(nc(C(O)c3cccc(Cl)c3)n2C2CCCC(C)C2)c1CCC(C)NC=O.
What is the InChIKey of N-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide?
The InChIKey is RLFXEBMHWCSYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-17-6-4-9-21(14-17)31-23-12-13-24(34-3)22(11-10-18(2)29-16-32)25(23)30-27(31)26(33)19-7-5-8-20(28)15-19/h5,7-8,12-13,15-18,21,26,33H,4,6,9-11,14H2,1-3H3,(H,29,32).
What are the key properties of N-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide?
N-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide has a molecular weight of 484.04 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3-chlorophenyl)-hydroxymethyl]-5-methoxy-1-(3-methylcyclohexyl)benzimidazol-4-yl]butan-2-yl]formamide is sourced from PubChem (CID 142545536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).