(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide

C16H13ClN4O — CID 108837382

IUPAC(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Cl)cc1)C(=O)NCc1cccnc1
InChIInChI=1S/C16H13ClN4O/c17-14-3-5-15(6-4-14)20-11-13(8-18)16(22)21-10-12-2-1-7-19-9-12/h1-7,9,11,20H,10H2,(H,21,22)/b13-11-
InChIKeyXJGMBYXFMYCRQQ-QBFSEMIESA-N
MW312.76 g/mol
LogP2.87
Rot. Bonds5

About (Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide

(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 108837382) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is (Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID108837382
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Cl)cc1)C(=O)NCc1cccnc1
InChIInChI=1S/C16H13ClN4O/c17-14-3-5-15(6-4-14)20-11-13(8-18)16(22)21-10-12-2-1-7-19-9-12/h1-7,9,11,20H,10H2,(H,21,22)/b13-11-
InChIKeyXJGMBYXFMYCRQQ-QBFSEMIESA-N
XLogP2.87
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(4-fluoroanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837358
(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837295
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837606
(Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837405
(Z)-2-cyano-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477
N'-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2244301
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837522
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108839814
(Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837326
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837591
(Z)-N-benzyl-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108842121
(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837338

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 108837382) is (Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is N#C/C(=C/Nc1ccc(Cl)cc1)C(=O)NCc1cccnc1.
What is the InChIKey of (Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is XJGMBYXFMYCRQQ-QBFSEMIESA-N. The full InChI is InChI=1S/C16H13ClN4O/c17-14-3-5-15(6-4-14)20-11-13(8-18)16(22)21-10-12-2-1-7-19-9-12/h1-7,9,11,20H,10H2,(H,21,22)/b13-11-.
What are the key properties of (Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 312.76 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108837382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).