4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid

C21H23N3O3 — CID 119185805

IUPAC4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid
SMILESCn1c(CCCNC(=O)CCc2ccc(C(=O)O)cc2)nc2ccccc21
InChIInChI=1S/C21H23N3O3/c1-24-18-6-3-2-5-17(18)23-19(24)7-4-14-22-20(25)13-10-15-8-11-16(12-9-15)21(26)27/h2-3,5-6,8-9,11-12H,4,7,10,13-14H2,1H3,(H,22,25)(H,26,27)
InChIKeyJWFMNZRBRZMFDS-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.95
Rot. Bonds8

About 4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid

4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid (PubChem CID 119185805) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid
PubChem CID119185805
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid
SMILESCn1c(CCCNC(=O)CCc2ccc(C(=O)O)cc2)nc2ccccc21
InChIInChI=1S/C21H23N3O3/c1-24-18-6-3-2-5-17(18)23-19(24)7-4-14-22-20(25)13-10-15-8-11-16(12-9-15)21(26)27/h2-3,5-6,8-9,11-12H,4,7,10,13-14H2,1H3,(H,22,25)(H,26,27)
InChIKeyJWFMNZRBRZMFDS-UHFFFAOYSA-N
XLogP2.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1-methylbenzimidazol-2-yl)propyl]hexanamide
CID 56792616
4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid
CID 119184720
N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(2-oxoazepan-1-yl)propanamide
CID 122562630
N-[3-[1-(2-methylpropyl)benzimidazol-2-yl]propyl]-3-phenylpropanamide
CID 16985994
3-(2-amino-1,3-thiazol-4-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide
CID 91832585
N-[3-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]propyl]-3-phenylpropanamide
CID 16985995
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide
CID 91821860
2-(4-chlorophenyl)-N-[5-(1-methylbenzimidazol-2-yl)pentyl]acetamide
CID 16993804
N-[5-(1-dodecylbenzimidazol-2-yl)pentyl]-3-phenylpropanamide
CID 16992525
3-(3-fluorophenyl)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 110711966
3-phenyl-N-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethyl]propanamide
CID 16978263
3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide
CID 16986017

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid (CID 119185805) is 4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid is Cn1c(CCCNC(=O)CCc2ccc(C(=O)O)cc2)nc2ccccc21.
What is the InChIKey of 4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid?
The InChIKey is JWFMNZRBRZMFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-24-18-6-3-2-5-17(18)23-19(24)7-4-14-22-20(25)13-10-15-8-11-16(12-9-15)21(26)27/h2-3,5-6,8-9,11-12H,4,7,10,13-14H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid?
4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid has a molecular weight of 365.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119185805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).