3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate

C21H19N3O2 — CID 3147224

IUPAC3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCCCc2nc3cc4ccccc4cc3[nH]2)cc1
InChIInChI=1S/C21H19N3O2/c22-17-9-7-14(8-10-17)21(25)26-11-3-6-20-23-18-12-15-4-1-2-5-16(15)13-19(18)24-20/h1-2,4-5,7-10,12-13H,3,6,11,22H2,(H,23,24)
InChIKeyBHWCXEGEAIORHG-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.09
Rot. Bonds5

About 3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate

3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate (PubChem CID 3147224) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate.

Molecular Properties

Compound Name3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate
PubChem CID3147224
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCCCc2nc3cc4ccccc4cc3[nH]2)cc1
InChIInChI=1S/C21H19N3O2/c22-17-9-7-14(8-10-17)21(25)26-11-3-6-20-23-18-12-15-4-1-2-5-16(15)13-19(18)24-20/h1-2,4-5,7-10,12-13H,3,6,11,22H2,(H,23,24)
InChIKeyBHWCXEGEAIORHG-UHFFFAOYSA-N
XLogP4.09
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.09
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-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
1H-naphtho[2,3-d]imidazol-2-ylmethyl 4-aminobenzoate
CID 768528
Ethyl 1-ethyl-2-methyl-1H-benzimidazole-5-carboxylate
CID 690728
2-(hydroxymethyl)-1H-benzimidazole-5-carboxylic acid
CID 768518
2-[(E)-2-(1H-Benzoimidazol-2-yl)-2-cyano-vinyl]-benzoic acid
CID 5711478
4-Amino-benzoic acid 1H-benzoimidazol-2-ylmethyl ester
CID 649066
Methyl 4-(1H-benzo[d]imidazol-2-yl)benzoate
CID 2328806

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate?
The IUPAC name of 3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate (CID 3147224) is 3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate.
What is the SMILES notation for 3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate?
The canonical SMILES for 3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate is Nc1ccc(C(=O)OCCCc2nc3cc4ccccc4cc3[nH]2)cc1.
What is the InChIKey of 3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate?
The InChIKey is BHWCXEGEAIORHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c22-17-9-7-14(8-10-17)21(25)26-11-3-6-20-23-18-12-15-4-1-2-5-16(15)13-19(18)24-20/h1-2,4-5,7-10,12-13H,3,6,11,22H2,(H,23,24).
What are the key properties of 3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate?
3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate has a molecular weight of 345.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzo[f]benzimidazol-2-yl)propyl 4-aminobenzoate is sourced from PubChem (CID 3147224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).