methyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate

C29H38N2O3 — CID 142974070

IUPACmethyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate
SMILESCOC(=O)C1CCC2C(C1)N(C)C(c1ccc(OCc3ccccc3)cc1)N2C1CCCCC1
InChIInChI=1S/C29H38N2O3/c1-30-27-19-23(29(32)33-2)15-18-26(27)31(24-11-7-4-8-12-24)28(30)22-13-16-25(17-14-22)34-20-21-9-5-3-6-10-21/h3,5-6,9-10,13-14,16-17,23-24,26-28H,4,7-8,11-12,15,18-20H2,1-2H3
InChIKeyYFQPNAHMUXHLLK-UHFFFAOYSA-N
MW462.63 g/mol
LogP5.55
Rot. Bonds6

About methyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate

methyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate (PubChem CID 142974070) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is methyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate
PubChem CID142974070
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Namemethyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate
SMILESCOC(=O)C1CCC2C(C1)N(C)C(c1ccc(OCc3ccccc3)cc1)N2C1CCCCC1
InChIInChI=1S/C29H38N2O3/c1-30-27-19-23(29(32)33-2)15-18-26(27)31(24-11-7-4-8-12-24)28(30)22-13-16-25(17-14-22)34-20-21-9-5-3-6-10-21/h3,5-6,9-10,13-14,16-17,23-24,26-28H,4,7-8,11-12,15,18-20H2,1-2H3
InChIKeyYFQPNAHMUXHLLK-UHFFFAOYSA-N
XLogP5.55
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(4-phenylmethoxyphenyl)methanone
CID 171939135
benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate
CID 18655707
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
(2R)-1-methyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66700307
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate
CID 131738333
methyl 1-[2-(4-phenylmethoxybenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 7264067
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-phenylmethoxyphenyl)cyclopropyl]methanone;hydrochloride
CID 119435721

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate (CID 142974070) is methyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate is COC(=O)C1CCC2C(C1)N(C)C(c1ccc(OCc3ccccc3)cc1)N2C1CCCCC1.
What is the InChIKey of methyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate?
The InChIKey is YFQPNAHMUXHLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-30-27-19-23(29(32)33-2)15-18-26(27)31(24-11-7-4-8-12-24)28(30)22-13-16-25(17-14-22)34-20-21-9-5-3-6-10-21/h3,5-6,9-10,13-14,16-17,23-24,26-28H,4,7-8,11-12,15,18-20H2,1-2H3.
What are the key properties of methyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate?
methyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate has a molecular weight of 462.63 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclohexyl-3-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-5-carboxylate is sourced from PubChem (CID 142974070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).