(E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide

C18H16FN3O — CID 6223750

IUPAC(E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCCn1c(NC(=O)/C=C/c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C18H16FN3O/c1-2-22-16-6-4-3-5-15(16)20-18(22)21-17(23)12-9-13-7-10-14(19)11-8-13/h3-12H,2H2,1H3,(H,20,21,23)/b12-9+
InChIKeyICBVAPPMHRBOGI-FMIVXFBMSA-N
MW309.34 g/mol
LogP3.85
Rot. Bonds4

About (E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 6223750) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is (E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID6223750
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name(E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCCn1c(NC(=O)/C=C/c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C18H16FN3O/c1-2-22-16-6-4-3-5-15(16)20-18(22)21-17(23)12-9-13-7-10-14(19)11-8-13/h3-12H,2H2,1H3,(H,20,21,23)/b12-9+
InChIKeyICBVAPPMHRBOGI-FMIVXFBMSA-N
XLogP3.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide (CID 6223750) is (E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide is CCn1c(NC(=O)/C=C/c2ccc(F)cc2)nc2ccccc21.
What is the InChIKey of (E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is ICBVAPPMHRBOGI-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H16FN3O/c1-2-22-16-6-4-3-5-15(16)20-18(22)21-17(23)12-9-13-7-10-14(19)11-8-13/h3-12H,2H2,1H3,(H,20,21,23)/b12-9+.
What are the key properties of (E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 309.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 6223750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).