(E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal

C20H20N2O — CID 143019566

IUPAC(E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal
SMILESCCn1c(CCc2ccccc2)nc2cc(/C=C/C=O)ccc21
InChIInChI=1S/C20H20N2O/c1-2-22-19-12-10-17(9-6-14-23)15-18(19)21-20(22)13-11-16-7-4-3-5-8-16/h3-10,12,14-15H,2,11,13H2,1H3/b9-6+
InChIKeyYUWNIPNXRBXWIR-RMKNXTFCSA-N
MW304.39 g/mol
LogP4.05
Rot. Bonds6

About (E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal

(E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal (PubChem CID 143019566) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal
PubChem CID143019566
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal
SMILESCCn1c(CCc2ccccc2)nc2cc(/C=C/C=O)ccc21
InChIInChI=1S/C20H20N2O/c1-2-22-19-12-10-17(9-6-14-23)15-18(19)21-20(22)13-11-16-7-4-3-5-8-16/h3-10,12,14-15H,2,11,13H2,1H3/b9-6+
InChIKeyYUWNIPNXRBXWIR-RMKNXTFCSA-N
XLogP4.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 89061370
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyridin-3-ylethyl)benzimidazol-5-yl]prop-2-enamide
CID 11750273
(E)-3-[1-[3-[ethyl(propyl)amino]propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 143019515
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride
CID 44564678
(E)-N-hydroxy-3-[1-(2-methylpropyl)-2-(4-phenylbutyl)benzimidazol-5-yl]prop-2-enamide
CID 58816194
3-[2-(1-ethyl-5-fluorobenzimidazol-2-yl)ethyl]aniline
CID 115339584
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11452842
2-(2-phenylethyl)-1-propylbenzimidazole
CID 969694
2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 100586866
N-hydroxy-3-[1-(3-imidazol-1-ylpropyl)-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enamide
CID 72762799
(E)-N-hydroxy-3-[1-(3-imidazol-1-ylpropyl)-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enamide
CID 11235378
2-(2-chloroethyl)-1-ethyl-5-methylbenzimidazole
CID 43666424

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal?
The IUPAC name of (E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal (CID 143019566) is (E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal?
The canonical SMILES for (E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal is CCn1c(CCc2ccccc2)nc2cc(/C=C/C=O)ccc21.
What is the InChIKey of (E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal?
The InChIKey is YUWNIPNXRBXWIR-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H20N2O/c1-2-22-19-12-10-17(9-6-14-23)15-18(19)21-20(22)13-11-16-7-4-3-5-8-16/h3-10,12,14-15H,2,11,13H2,1H3/b9-6+.
What are the key properties of (E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal?
(E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal has a molecular weight of 304.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-ethyl-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enal is sourced from PubChem (CID 143019566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).