methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate

C26H29N3O3 — CID 54459122

IUPACmethyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate
SMILESCOC(=O)C(CC#N)n1c(C(c2ccccc2)C2CCCCC2)nc2c(OC)cccc21
InChIInChI=1S/C26H29N3O3/c1-31-22-15-9-14-20-24(22)28-25(29(20)21(16-17-27)26(30)32-2)23(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3,5-6,9-11,14-15,19,21,23H,4,7-8,12-13,16H2,1-2H3
InChIKeyXAISGRGRWGEUNC-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.38
Rot. Bonds7

About methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate

methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate (PubChem CID 54459122) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate
PubChem CID54459122
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Namemethyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate
SMILESCOC(=O)C(CC#N)n1c(C(c2ccccc2)C2CCCCC2)nc2c(OC)cccc21
InChIInChI=1S/C26H29N3O3/c1-31-22-15-9-14-20-24(22)28-25(29(20)21(16-17-27)26(30)32-2)23(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3,5-6,9-11,14-15,19,21,23H,4,7-8,12-13,16H2,1-2H3
InChIKeyXAISGRGRWGEUNC-UHFFFAOYSA-N
XLogP5.38
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(cyanomethyl)-2-cyclohexyl-2-phenylacetamide
CID 125465712
1-(1-cyclopropylpropan-2-yl)-4-methoxybenzimidazol-2-amine
CID 113393056
2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride
CID 67638650
2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide
CID 113393109
[4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid
CID 155229255
2-cyclohexyl-2-(2-methoxyanilino)acetic acid
CID 54890828
methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66895519
1-[cyclohexyl-(2-methoxyphenyl)methyl]-2-methoxybenzene
CID 70442414
methyl 2-amino-3-cyclohexyl-3-phenylpropanoate;hydrochloride
CID 175237922
2-[[cyclopentyl(phenyl)methyl]amino]acetonitrile
CID 56785981
2-[[(S)-cyclopentyl(phenyl)methyl]amino]acetonitrile
CID 95619544
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate?
The IUPAC name of methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate (CID 54459122) is methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate is COC(=O)C(CC#N)n1c(C(c2ccccc2)C2CCCCC2)nc2c(OC)cccc21.
What is the InChIKey of methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate?
The InChIKey is XAISGRGRWGEUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-31-22-15-9-14-20-24(22)28-25(29(20)21(16-17-27)26(30)32-2)23(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3,5-6,9-11,14-15,19,21,23H,4,7-8,12-13,16H2,1-2H3.
What are the key properties of methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate?
methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate has a molecular weight of 431.54 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate is sourced from PubChem (CID 54459122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).