ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate

C21H22N4O3 — CID 53051674

IUPACethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)nnn3C2CCCC2)cc1
InChIInChI=1S/C21H22N4O3/c1-2-28-21(27)14-7-10-16(11-8-14)22-20(26)15-9-12-19-18(13-15)23-24-25(19)17-5-3-4-6-17/h7-13,17H,2-6H2,1H3,(H,22,26)
InChIKeyAFKFGKWUOIRRGI-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.98
Rot. Bonds5

About ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate

ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate (PubChem CID 53051674) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate
PubChem CID53051674
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)nnn3C2CCCC2)cc1
InChIInChI=1S/C21H22N4O3/c1-2-28-21(27)14-7-10-16(11-8-14)22-20(26)15-9-12-19-18(13-15)23-24-25(19)17-5-3-4-6-17/h7-13,17H,2-6H2,1H3,(H,22,26)
InChIKeyAFKFGKWUOIRRGI-UHFFFAOYSA-N
XLogP3.98
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopentyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzotriazole-5-carboxamide
CID 46296501
1-cyclohexylbenzotriazole-5-carboxamide
CID 53015649
1-cyclohexyl-N-[(2R)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide
CID 92613233
1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide
CID 92613232
ethyl 4-[[6-(cyclopentylamino)pyridine-3-carbonyl]amino]benzoate
CID 109152217
ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53121107
1-cyclohexylbenzotriazole-5-carboxylate
CID 7013530
ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051718
ethyl 4-[(4-amino-3-methylbenzoyl)amino]benzoate
CID 28748768
ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate
CID 109175107
N-(4-chlorophenyl)-1-(1-cyclopentylbenzotriazole-5-carbonyl)piperidine-4-carboxamide
CID 20932899
N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 30806337

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate (CID 53051674) is ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)nnn3C2CCCC2)cc1.
What is the InChIKey of ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate?
The InChIKey is AFKFGKWUOIRRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-28-21(27)14-7-10-16(11-8-14)22-20(26)15-9-12-19-18(13-15)23-24-25(19)17-5-3-4-6-17/h7-13,17H,2-6H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate?
ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 53051674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).