(E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide

C21H22FN3O — CID 86935842

IUPAC(E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCCc2nc3c(F)cccc3n2C)c(C)c1
InChIInChI=1S/C21H22FN3O/c1-14-7-8-16(15(2)13-14)9-10-20(26)23-12-11-19-24-21-17(22)5-4-6-18(21)25(19)3/h4-10,13H,11-12H2,1-3H3,(H,23,26)/b10-9+
InChIKeyKEDPCOYOELDUGI-MDZDMXLPSA-N
MW351.43 g/mol
LogP3.70
Rot. Bonds5

About (E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide

(E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide (PubChem CID 86935842) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
PubChem CID86935842
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name(E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCCc2nc3c(F)cccc3n2C)c(C)c1
InChIInChI=1S/C21H22FN3O/c1-14-7-8-16(15(2)13-14)9-10-20(26)23-12-11-19-24-21-17(22)5-4-6-18(21)25(19)3/h4-10,13H,11-12H2,1-3H3,(H,23,26)/b10-9+
InChIKeyKEDPCOYOELDUGI-MDZDMXLPSA-N
XLogP3.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 122065547
(2R)-2-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 95621264
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
(E)-3-(2,4-dimethylphenyl)-N-(4-hydroxybutyl)prop-2-enamide
CID 106842991
N-[2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]-3-hydroxypyridine-2-carboxamide
CID 98497432
(E)-3-(2,4-dimethylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115668495
3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 78906097
4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid
CID 119184720
2-fluoro-N-[2-[1-methyl-5-[(3-methylbenzoyl)amino]benzimidazol-2-yl]ethyl]benzamide
CID 50751442
N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]piperidine-3-carboxamide
CID 119883596
2,4-dimethyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]benzamide
CID 16982503

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide (CID 86935842) is (E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NCCc2nc3c(F)cccc3n2C)c(C)c1.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is KEDPCOYOELDUGI-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-14-7-8-16(15(2)13-14)9-10-20(26)23-12-11-19-24-21-17(22)5-4-6-18(21)25(19)3/h4-10,13H,11-12H2,1-3H3,(H,23,26)/b10-9+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
(E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 351.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 86935842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).