methyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate

C19H20N4O3 — CID 122179112

IUPACmethyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCCCNc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C19H20N4O3/c1-26-18(25)14-7-4-6-13(12-14)17(24)20-10-5-11-21-19-22-15-8-2-3-9-16(15)23-19/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,24)(H2,21,22,23)
InChIKeyNATAHXMGWNTKDB-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.58
Rot. Bonds7

About methyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate

methyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate (PubChem CID 122179112) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate
PubChem CID122179112
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Namemethyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCCCNc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C19H20N4O3/c1-26-18(25)14-7-4-6-13(12-14)17(24)20-10-5-11-21-19-22-15-8-2-3-9-16(15)23-19/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,24)(H2,21,22,23)
InChIKeyNATAHXMGWNTKDB-UHFFFAOYSA-N
XLogP2.58
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]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

Brd4770
CID 72193870
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
3-(1H-Benzimidazol-2-yl)benzoic acid
CID 749289
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603299
2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603359
Methyl 4-{2-[(6-Amino-8-Oxo-7,8-Dihydro-1h-Imidazo[4,5-G]quinazolin-2-Yl)amino]ethyl}benzoate
CID 135566932
methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
CID 2390981
ethyl 2-(3H-benzimidazole-5-carbonylamino)benzoate
CID 2536088
methyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 4858009
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methoxybenzamide
CID 2787162
4-Amino-benzoic acid 1H-benzoimidazol-2-ylmethyl ester
CID 649066

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate (CID 122179112) is methyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NCCCNc2nc3ccccc3[nH]2)c1.
What is the InChIKey of methyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate?
The InChIKey is NATAHXMGWNTKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-26-18(25)14-7-4-6-13(12-14)17(24)20-10-5-11-21-19-22-15-8-2-3-9-16(15)23-19/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,24)(H2,21,22,23).
What are the key properties of methyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate?
methyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate has a molecular weight of 352.39 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]benzoate is sourced from PubChem (CID 122179112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).