3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid

C14H16FN3O3 — CID 122065547

IUPAC3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1nc2c(F)cccc2n1C
InChIInChI=1S/C14H16FN3O3/c1-8(14(20)21)13(19)16-7-6-11-17-12-9(15)4-3-5-10(12)18(11)2/h3-5,8H,6-7H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyNKNMJQMTAAVJMM-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.09
Rot. Bonds5

About 3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid

3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 122065547) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
PubChem CID122065547
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1nc2c(F)cccc2n1C
InChIInChI=1S/C14H16FN3O3/c1-8(14(20)21)13(19)16-7-6-11-17-12-9(15)4-3-5-10(12)18(11)2/h3-5,8H,6-7H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyNKNMJQMTAAVJMM-UHFFFAOYSA-N
XLogP1.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 95621264
2-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976059
4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid
CID 119184720
2-fluoro-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 86935839
2-ethyl-5-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylcarbamoyl]furan-3-carboxylic acid
CID 120821778
N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]piperidine-3-carboxamide
CID 119883596
N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 86935833
(E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 86935842
N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]-3-methoxy-4-phenylmethoxybenzamide
CID 86906316
trans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 99806798
N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-methylpropan-1-amine
CID 63065892
ethane;2-ethyl-4-fluoro-1-methylbenzimidazole
CID 176704050

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid (CID 122065547) is 3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCCc1nc2c(F)cccc2n1C.
What is the InChIKey of 3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is NKNMJQMTAAVJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-8(14(20)21)13(19)16-7-6-11-17-12-9(15)4-3-5-10(12)18(11)2/h3-5,8H,6-7H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 293.30 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).