methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate

C28H33N3O5 — CID 68695594

IUPACmethyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate
SMILESCOC(=O)CCCNC(=O)C(C1CCCCC1)n1c(-c2ccc(C(=O)OC)cc2)nc2ccccc21
InChIInChI=1S/C28H33N3O5/c1-35-24(32)13-8-18-29-27(33)25(19-9-4-3-5-10-19)31-23-12-7-6-11-22(23)30-26(31)20-14-16-21(17-15-20)28(34)36-2/h6-7,11-12,14-17,19,25H,3-5,8-10,13,18H2,1-2H3,(H,29,33)
InChIKeyGGXFWGSWLYSJFQ-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.68
Rot. Bonds9

About methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate

methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate (PubChem CID 68695594) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate
PubChem CID68695594
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Namemethyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate
SMILESCOC(=O)CCCNC(=O)C(C1CCCCC1)n1c(-c2ccc(C(=O)OC)cc2)nc2ccccc21
InChIInChI=1S/C28H33N3O5/c1-35-24(32)13-8-18-29-27(33)25(19-9-4-3-5-10-19)31-23-12-7-6-11-22(23)30-26(31)20-14-16-21(17-15-20)28(34)36-2/h6-7,11-12,14-17,19,25H,3-5,8-10,13,18H2,1-2H3,(H,29,33)
InChIKeyGGXFWGSWLYSJFQ-UHFFFAOYSA-N
XLogP4.68
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[1-[2-(3-aminoanilino)-1-cyclohexyl-2-oxoethyl]benzimidazol-2-yl]benzoate
CID 68695393
N,2-dicyclohexyl-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 68694070
N,2-dicyclohexyl-2-(2-phenylbenzimidazol-1-yl)acetamide
CID 68689707
(2S)-N,2-dicyclohexyl-2-[2-[4-(hydroxymethyl)phenyl]benzimidazol-1-yl]acetamide
CID 25133131
methyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate
CID 141193427
N,2-dicyclohexyl-2-[2-(4-methoxy-3,5-dimethylphenyl)benzimidazol-1-yl]acetamide
CID 68698002
N,2-dicyclohexyl-2-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazol-1-yl]acetamide
CID 68693949
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
(2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-N-methylacetamide
CID 126962423
methyl 4-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzimidazol-2-yl]benzoate
CID 129276836
N,2-dicyclohexyl-2-[2-(3-methylsulfonylphenyl)benzimidazol-1-yl]acetamide
CID 68692288

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate (CID 68695594) is methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate is COC(=O)CCCNC(=O)C(C1CCCCC1)n1c(-c2ccc(C(=O)OC)cc2)nc2ccccc21.
What is the InChIKey of methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate?
The InChIKey is GGXFWGSWLYSJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-35-24(32)13-8-18-29-27(33)25(19-9-4-3-5-10-19)31-23-12-7-6-11-22(23)30-26(31)20-14-16-21(17-15-20)28(34)36-2/h6-7,11-12,14-17,19,25H,3-5,8-10,13,18H2,1-2H3,(H,29,33).
What are the key properties of methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate?
methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate has a molecular weight of 491.59 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[1-cyclohexyl-2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate is sourced from PubChem (CID 68695594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).