methyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate

C29H30N4O3 — CID 68695393

IUPACmethyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccccc3n2C(C(=O)Nc2cccc(N)c2)C2CCCCC2)cc1
InChIInChI=1S/C29H30N4O3/c1-36-29(35)21-16-14-20(15-17-21)27-32-24-12-5-6-13-25(24)33(27)26(19-8-3-2-4-9-19)28(34)31-23-11-7-10-22(30)18-23/h5-7,10-19,26H,2-4,8-9,30H2,1H3,(H,31,34)
InChIKeyJCFCTPHCRMEODB-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.83
Rot. Bonds6

About methyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate

methyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate (PubChem CID 68695393) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate
PubChem CID68695393
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Namemethyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccccc3n2C(C(=O)Nc2cccc(N)c2)C2CCCCC2)cc1
InChIInChI=1S/C29H30N4O3/c1-36-29(35)21-16-14-20(15-17-21)27-32-24-12-5-6-13-25(24)33(27)26(19-8-3-2-4-9-19)28(34)31-23-11-7-10-22(30)18-23/h5-7,10-19,26H,2-4,8-9,30H2,1H3,(H,31,34)
InChIKeyJCFCTPHCRMEODB-UHFFFAOYSA-N
XLogP5.83
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate
CID 68695594
N,2-dicyclohexyl-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 68694070
N,2-dicyclohexyl-2-(2-phenylbenzimidazol-1-yl)acetamide
CID 68689707
2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide
CID 141238102
N,2-dicyclohexyl-2-[2-(4-methoxy-3,5-dimethylphenyl)benzimidazol-1-yl]acetamide
CID 68698002
(2S)-N,2-dicyclohexyl-2-[2-[4-(hydroxymethyl)phenyl]benzimidazol-1-yl]acetamide
CID 25133131
N,2-dicyclohexyl-2-[2-(3-methylsulfonylphenyl)benzimidazol-1-yl]acetamide
CID 68692288
N,2-dicyclohexyl-2-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazol-1-yl]acetamide
CID 68693949
(2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-N-methylacetamide
CID 126962423
N,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride
CID 68693854
(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide
CID 68694608
methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate
CID 66619490

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate (CID 68695393) is methyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc3ccccc3n2C(C(=O)Nc2cccc(N)c2)C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate?
The InChIKey is JCFCTPHCRMEODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-36-29(35)21-16-14-20(15-17-21)27-32-24-12-5-6-13-25(24)33(27)26(19-8-3-2-4-9-19)28(34)31-23-11-7-10-22(30)18-23/h5-7,10-19,26H,2-4,8-9,30H2,1H3,(H,31,34).
What are the key properties of methyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate?
methyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate has a molecular weight of 482.58 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate is sourced from PubChem (CID 68695393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).