(Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide

C16H13ClN4O — CID 108860625

IUPAC(Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)nc1
InChIInChI=1S/C16H13ClN4O/c1-11-5-6-15(19-9-11)20-10-12(8-18)16(22)21-14-4-2-3-13(17)7-14/h2-7,9-10H,1H3,(H,19,20)(H,21,22)/b12-10-
InChIKeyHWDQARHSVDWDBO-BENRWUELSA-N
MW312.76 g/mol
LogP3.50
Rot. Bonds4

About (Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide

(Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide (PubChem CID 108860625) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is (Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide
PubChem CID108860625
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name(Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)nc1
InChIInChI=1S/C16H13ClN4O/c1-11-5-6-15(19-9-11)20-10-12(8-18)16(22)21-14-4-2-3-13(17)7-14/h2-7,9-10H,1H3,(H,19,20)(H,21,22)/b12-10-
InChIKeyHWDQARHSVDWDBO-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)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108852467
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108860462
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 46920697
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108860570
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816915
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-hydroxyanilino)prop-2-enamide
CID 108860407
(Z)-3-(2-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920704
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108860605
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858549
(Z)-3-(2-bromoanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920712
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860528

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide (CID 108860625) is (Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide is Cc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)nc1.
What is the InChIKey of (Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide?
The InChIKey is HWDQARHSVDWDBO-BENRWUELSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-11-5-6-15(19-9-11)20-10-12(8-18)16(22)21-14-4-2-3-13(17)7-14/h2-7,9-10H,1H3,(H,19,20)(H,21,22)/b12-10-.
What are the key properties of (Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide?
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-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-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide is sourced from PubChem (CID 108860625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).