3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate

C17H17N3O2 — CID 651225

IUPAC3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H17N3O2/c18-13-9-7-12(8-10-13)17(21)22-11-3-6-16-19-14-4-1-2-5-15(14)20-16/h1-2,4-5,7-10H,3,6,11,18H2,(H,19,20)
InChIKeyLOKZXJXSDGNOGS-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.93
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate

3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate (PubChem CID 651225) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate
PubChem CID651225
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H17N3O2/c18-13-9-7-12(8-10-13)17(21)22-11-3-6-16-19-14-4-1-2-5-15(14)20-16/h1-2,4-5,7-10H,3,6,11,18H2,(H,19,20)
InChIKeyLOKZXJXSDGNOGS-UHFFFAOYSA-N
XLogP2.93
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzimidazole-5-carboxylic acid, 2-(trifluoromethyl)-, methyl ester
CID 55935
Brd4770
CID 72193870
2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 1132609
2-(1H-1,3-benzodiazol-2-yl)benzoic acid
CID 318130
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid
CID 646135
3-(1H-Benzimidazol-2-yl)benzoic acid
CID 749289
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
1H-naphtho[2,3-d]imidazol-2-ylmethyl 4-aminobenzoate
CID 768528
4-Amino-benzoic acid 3-(1H-naphtho[2,3-d]imidazol-2-yl)-propyl ester
CID 3147224
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate?
The IUPAC name of 3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate (CID 651225) is 3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate is Nc1ccc(C(=O)OCCCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate?
The InChIKey is LOKZXJXSDGNOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c18-13-9-7-12(8-10-13)17(21)22-11-3-6-16-19-14-4-1-2-5-15(14)20-16/h1-2,4-5,7-10H,3,6,11,18H2,(H,19,20).
What are the key properties of 3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate?
3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate has a molecular weight of 295.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)propyl 4-aminobenzoate is sourced from PubChem (CID 651225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).