ethyl 3-amino-4-(benzimidazol-1-yl)benzoate

C16H15N3O2 — CID 61311135

IUPACethyl 3-amino-4-(benzimidazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cnc3ccccc32)c(N)c1
InChIInChI=1S/C16H15N3O2/c1-2-21-16(20)11-7-8-14(12(17)9-11)19-10-18-13-5-3-4-6-15(13)19/h3-10H,2,17H2,1H3
InChIKeyLGVSIDAMXVKPKD-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.78
Rot. Bonds3

About ethyl 3-amino-4-(benzimidazol-1-yl)benzoate

ethyl 3-amino-4-(benzimidazol-1-yl)benzoate (PubChem CID 61311135) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is ethyl 3-amino-4-(benzimidazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(benzimidazol-1-yl)benzoate
PubChem CID61311135
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Nameethyl 3-amino-4-(benzimidazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cnc3ccccc32)c(N)c1
InChIInChI=1S/C16H15N3O2/c1-2-21-16(20)11-7-8-14(12(17)9-11)19-10-18-13-5-3-4-6-15(13)19/h3-10H,2,17H2,1H3
InChIKeyLGVSIDAMXVKPKD-UHFFFAOYSA-N
XLogP2.78
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-amino-4-(benzimidazol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate
CID 61405600
ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311140
ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate
CID 61311701
1-(2-ethylphenyl)benzimidazole
CID 22078308
2-(benzimidazol-1-yl)-5-fluoro-4-propoxyaniline
CID 63592846
methyl 6-(benzimidazol-1-yl)pyridine-3-carboxylate
CID 4298771
ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
CID 37158614
methyl 1-(2-bromophenyl)benzimidazole-5-carboxylate
CID 67372009
3-(benzimidazol-1-yl)-4-methylaniline
CID 82512834
[2-(benzimidazol-1-yl)-5-methylphenyl]methanol
CID 114054526
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(benzimidazol-1-yl)benzoate?
The IUPAC name of ethyl 3-amino-4-(benzimidazol-1-yl)benzoate (CID 61311135) is ethyl 3-amino-4-(benzimidazol-1-yl)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(benzimidazol-1-yl)benzoate?
The canonical SMILES for ethyl 3-amino-4-(benzimidazol-1-yl)benzoate is CCOC(=O)c1ccc(-n2cnc3ccccc32)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(benzimidazol-1-yl)benzoate?
The InChIKey is LGVSIDAMXVKPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-2-21-16(20)11-7-8-14(12(17)9-11)19-10-18-13-5-3-4-6-15(13)19/h3-10H,2,17H2,1H3.
What are the key properties of ethyl 3-amino-4-(benzimidazol-1-yl)benzoate?
ethyl 3-amino-4-(benzimidazol-1-yl)benzoate has a molecular weight of 281.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(benzimidazol-1-yl)benzoate is sourced from PubChem (CID 61311135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).