(E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide

C22H23N3O — CID 1278925

IUPAC(E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C/c1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H23N3O/c1-2-18-7-3-4-8-21(18)24-22(26)19(16-23)15-17-9-11-20(12-10-17)25-13-5-6-14-25/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,24,26)/b19-15+
InChIKeyXWUACHCLHKIVOB-XDJHFCHBSA-N
MW345.45 g/mol
LogP4.39
Rot. Bonds5

About (E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide

(E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide (PubChem CID 1278925) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
PubChem CID1278925
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C/c1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H23N3O/c1-2-18-7-3-4-8-21(18)24-22(26)19(16-23)15-17-9-11-20(12-10-17)25-13-5-6-14-25/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,24,26)/b19-15+
InChIKeyXWUACHCLHKIVOB-XDJHFCHBSA-N
XLogP4.39
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2-ethoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 7912048
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 19174952
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide
CID 50853543
2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 4565061
(Z)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
CID 126102160
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 124656174
(E)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)-N-(2-ethylphenyl)prop-2-enamide
CID 50854843
2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 91595409
(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1185360

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide (CID 1278925) is (E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide is CCc1ccccc1NC(=O)/C(C#N)=C/c1ccc(N2CCCC2)cc1.
What is the InChIKey of (E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The InChIKey is XWUACHCLHKIVOB-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H23N3O/c1-2-18-7-3-4-8-21(18)24-22(26)19(16-23)15-17-9-11-20(12-10-17)25-13-5-6-14-25/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,24,26)/b19-15+.
What are the key properties of (E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
(E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide has a molecular weight of 345.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 1278925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).