2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid

C12H14N4O3 — CID 82563089

IUPAC2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid
SMILESCC(=O)NCCNc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C12H14N4O3/c1-7(17)13-4-5-14-12-15-9-3-2-8(11(18)19)6-10(9)16-12/h2-3,6H,4-5H2,1H3,(H,13,17)(H,18,19)(H2,14,15,16)
InChIKeyVPKAJCFGPCNJGW-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.81
Rot. Bonds5

About 2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid

2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid (PubChem CID 82563089) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid
PubChem CID82563089
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid
SMILESCC(=O)NCCNc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C12H14N4O3/c1-7(17)13-4-5-14-12-15-9-3-2-8(11(18)19)6-10(9)16-12/h2-3,6H,4-5H2,1H3,(H,13,17)(H,18,19)(H2,14,15,16)
InChIKeyVPKAJCFGPCNJGW-UHFFFAOYSA-N
XLogP0.81
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid 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

2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid
CID 54123271
2-[(3,5-dichlorophenyl)methylamino]-3H-benzimidazole-5-carboxylic acid
CID 82564583
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
2-[(2-fluorophenyl)methylamino]-3H-benzimidazole-5-carboxylic acid
CID 82563097
N-(2-acetamidoethyl)-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110766096
tert-butyl N-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethyl]carbamate
CID 114517994
4-(2-acetamidoethylamino)quinazoline-7-carboxylic acid
CID 63263209
2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid
CID 71243108
2-(1-hydroxy-2-methylpropan-2-yl)-3H-benzimidazole-5-carboxylic acid
CID 62735128
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid (CID 82563089) is 2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid is CC(=O)NCCNc1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of 2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is VPKAJCFGPCNJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7(17)13-4-5-14-12-15-9-3-2-8(11(18)19)6-10(9)16-12/h2-3,6H,4-5H2,1H3,(H,13,17)(H,18,19)(H2,14,15,16).
What are the key properties of 2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid?
2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82563089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).