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

C20H20FN3O3 — CID 119184720

IUPAC4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid
SMILESCn1c(CCNC(=O)CCc2ccc(C(=O)O)cc2)nc2c(F)cccc21
InChIInChI=1S/C20H20FN3O3/c1-24-16-4-2-3-15(21)19(16)23-17(24)11-12-22-18(25)10-7-13-5-8-14(9-6-13)20(26)27/h2-6,8-9H,7,10-12H2,1H3,(H,22,25)(H,26,27)
InChIKeyGIXQCSUOKYGSPF-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.70
Rot. Bonds7

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

4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid (PubChem CID 119184720) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid
PubChem CID119184720
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid
SMILESCn1c(CCNC(=O)CCc2ccc(C(=O)O)cc2)nc2c(F)cccc21
InChIInChI=1S/C20H20FN3O3/c1-24-16-4-2-3-15(21)19(16)23-17(24)11-12-22-18(25)10-7-13-5-8-14(9-6-13)20(26)27/h2-6,8-9H,7,10-12H2,1H3,(H,22,25)(H,26,27)
InChIKeyGIXQCSUOKYGSPF-UHFFFAOYSA-N
XLogP2.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid
CID 119185805
3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 122065547
2-ethyl-5-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylcarbamoyl]furan-3-carboxylic acid
CID 120821778
2-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976059
3-(3-fluorophenyl)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 110711966
N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]-3-methoxy-4-phenylmethoxybenzamide
CID 86906316
(2R)-2-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 95621264
N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]piperidine-3-carboxamide
CID 119883596
3-phenyl-N-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethyl]propanamide
CID 16978263
3,4-difluoro-N-[2-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 110711954
(E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 86935842
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid (CID 119184720) is 4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid is Cn1c(CCNC(=O)CCc2ccc(C(=O)O)cc2)nc2c(F)cccc21.
What is the InChIKey of 4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid?
The InChIKey is GIXQCSUOKYGSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-24-16-4-2-3-15(21)19(16)23-17(24)11-12-22-18(25)10-7-13-5-8-14(9-6-13)20(26)27/h2-6,8-9H,7,10-12H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid?
4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid has a molecular weight of 369.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119184720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).