methyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate

C27H31N3O3 — CID 160911173

IUPACmethyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccccc3n2CC(=O)NC2(C3CCCC3)CCCC2)cc1
InChIInChI=1S/C27H31N3O3/c1-33-26(32)20-14-12-19(13-15-20)25-28-22-10-4-5-11-23(22)30(25)18-24(31)29-27(16-6-7-17-27)21-8-2-3-9-21/h4-5,10-15,21H,2-3,6-9,16-18H2,1H3,(H,29,31)
InChIKeySQUMBIDHHAKTRV-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.11
Rot. Bonds6

About methyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate

methyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate (PubChem CID 160911173) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate
PubChem CID160911173
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Namemethyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccccc3n2CC(=O)NC2(C3CCCC3)CCCC2)cc1
InChIInChI=1S/C27H31N3O3/c1-33-26(32)20-14-12-19(13-15-20)25-28-22-10-4-5-11-23(22)30(25)18-24(31)29-27(16-6-7-17-27)21-8-2-3-9-21/h4-5,10-15,21H,2-3,6-9,16-18H2,1H3,(H,29,31)
InChIKeySQUMBIDHHAKTRV-UHFFFAOYSA-N
XLogP5.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride
CID 175289970
methyl 4-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzimidazol-2-yl]benzoate
CID 129276836
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-cyclohexylacetamide
CID 84571341
N-cyclohexyl-2-[2-(4-fluorophenyl)benzimidazol-1-yl]acetamide
CID 1157478
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 17033040
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 17033154
methyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate
CID 68695102
2-(2-phenylbenzimidazol-1-yl)-N-propan-2-ylacetamide
CID 17032674
N-cyclopentyl-2-[2-(3-methylphenyl)benzimidazol-1-yl]acetamide
CID 17032820
2-[2-(4-methoxyphenyl)benzimidazol-1-yl]-N-propylacetamide
CID 17033010
1-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 56811562
N-ethyl-2-(2-phenylbenzimidazol-1-yl)acetamide
CID 17032718

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate (CID 160911173) is methyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc3ccccc3n2CC(=O)NC2(C3CCCC3)CCCC2)cc1.
What is the InChIKey of methyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate?
The InChIKey is SQUMBIDHHAKTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-33-26(32)20-14-12-19(13-15-20)25-28-22-10-4-5-11-23(22)30(25)18-24(31)29-27(16-6-7-17-27)21-8-2-3-9-21/h4-5,10-15,21H,2-3,6-9,16-18H2,1H3,(H,29,31).
What are the key properties of methyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate?
methyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate has a molecular weight of 445.56 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate is sourced from PubChem (CID 160911173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).