(Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide

C16H13ClN4O — CID 108860839

IUPAC(Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide
SMILESCc1cccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H13ClN4O/c1-11-3-2-4-15(20-11)19-10-12(9-18)16(22)21-14-7-5-13(17)6-8-14/h2-8,10H,1H3,(H,19,20)(H,21,22)/b12-10-
InChIKeyHAELGFXIFMHINF-BENRWUELSA-N
MW312.76 g/mol
LogP3.50
Rot. Bonds4

About (Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide

(Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide (PubChem CID 108860839) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is (Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide
PubChem CID108860839
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name(Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide
SMILESCc1cccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H13ClN4O/c1-11-3-2-4-15(20-11)19-10-12(9-18)16(22)21-14-7-5-13(17)6-8-14/h2-8,10H,1H3,(H,19,20)(H,21,22)/b12-10-
InChIKeyHAELGFXIFMHINF-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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849707
(Z)-N-(4-chlorophenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108860844
methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108851572
3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648
methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108860971
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pyridin-2-ylamino)prop-2-enamide
CID 108818677
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108860462
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
(Z)-3-(3-chloroanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828471
(Z)-2-cyano-N-(4-propan-2-ylphenyl)-3-(pyridin-2-ylamino)prop-2-enamide
CID 108820717
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108860625
N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
CID 2865855

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide (CID 108860839) is (Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide is Cc1cccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of (Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide?
The InChIKey is HAELGFXIFMHINF-BENRWUELSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-11-3-2-4-15(20-11)19-10-12(9-18)16(22)21-14-7-5-13(17)6-8-14/h2-8,10H,1H3,(H,19,20)(H,21,22)/b12-10-.
What are the key properties of (Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide?
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]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)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide is sourced from PubChem (CID 108860839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).