(Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide

C16H13ClN4O — CID 108817314

IUPAC(Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2cccnc2Cl)cc1
InChIInChI=1S/C16H13ClN4O/c1-11-4-6-13(7-5-11)21-16(22)12(9-18)10-20-14-3-2-8-19-15(14)17/h2-8,10,20H,1H3,(H,21,22)/b12-10-
InChIKeyPRPWMNDJKLGQGB-BENRWUELSA-N
MW312.76 g/mol
LogP3.50
Rot. Bonds4

About (Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide

(Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 108817314) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is (Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
PubChem CID108817314
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name(Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2cccnc2Cl)cc1
InChIInChI=1S/C16H13ClN4O/c1-11-4-6-13(7-5-11)21-16(22)12(9-18)10-20-14-3-2-8-19-15(14)17/h2-8,10,20H,1H3,(H,21,22)/b12-10-
InChIKeyPRPWMNDJKLGQGB-BENRWUELSA-N
XLogP3.50
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817279
(Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108834437
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817259
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817193
2-[[(Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845559
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(quinolin-8-ylamino)prop-2-enamide
CID 108818817
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,4-dimethylanilino)prop-2-enamide
CID 108821755
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817306
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817414
(Z)-2-cyano-N-(4-methylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108817262
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pyridin-2-ylamino)prop-2-enamide
CID 108818677
(Z)-N-(4-bromophenyl)-3-(2-chloroanilino)-2-cyanoprop-2-enamide
CID 108815712

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 108817314) is (Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\Nc2cccnc2Cl)cc1.
What is the InChIKey of (Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is PRPWMNDJKLGQGB-BENRWUELSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-11-4-6-13(7-5-11)21-16(22)12(9-18)10-20-14-3-2-8-19-15(14)17/h2-8,10,20H,1H3,(H,21,22)/b12-10-.
What are the key properties of (Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
(Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 312.76 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108817314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).