(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide

C21H20ClN3O — CID 1185360

IUPAC(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H20ClN3O/c22-18-6-4-16(5-7-18)14-17(15-23)21(26)24-19-8-10-20(11-9-19)25-12-2-1-3-13-25/h4-11,14H,1-3,12-13H2,(H,24,26)/b17-14+
InChIKeyYIOIVPCAIWQBQL-SAPNQHFASA-N
MW365.86 g/mol
LogP4.88
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide

(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide (PubChem CID 1185360) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide
PubChem CID1185360
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H20ClN3O/c22-18-6-4-16(5-7-18)14-17(15-23)21(26)24-19-8-10-20(11-9-19)25-12-2-1-3-13-25/h4-11,14H,1-3,12-13H2,(H,24,26)/b17-14+
InChIKeyYIOIVPCAIWQBQL-SAPNQHFASA-N
XLogP4.88
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031
(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 957135
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 4565061
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(Z)-N-(4-chlorophenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108860772
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 51109586
(E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 166404392
(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 2238856
(Z)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 2121496
(Z)-N-(4-chlorophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1270006

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide (CID 1185360) is (E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide is N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide?
The InChIKey is YIOIVPCAIWQBQL-SAPNQHFASA-N. The full InChI is InChI=1S/C21H20ClN3O/c22-18-6-4-16(5-7-18)14-17(15-23)21(26)24-19-8-10-20(11-9-19)25-12-2-1-3-13-25/h4-11,14H,1-3,12-13H2,(H,24,26)/b17-14+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide has a molecular weight of 365.86 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 1185360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).