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

C18H17ClN4O — CID 108824979

IUPAC(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccccc1NC(=O)/C(C#N)=C\Nc1cc(Cl)ccn1
InChIInChI=1S/C18H17ClN4O/c1-12(2)15-5-3-4-6-16(15)23-18(24)13(10-20)11-22-17-9-14(19)7-8-21-17/h3-9,11-12H,1-2H3,(H,21,22)(H,23,24)/b13-11-
InChIKeyKIWQQHKONLJVON-QBFSEMIESA-N
MW340.81 g/mol
LogP4.32
Rot. Bonds5

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

(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108824979) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
PubChem CID108824979
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccccc1NC(=O)/C(C#N)=C\Nc1cc(Cl)ccn1
InChIInChI=1S/C18H17ClN4O/c1-12(2)15-5-3-4-6-16(15)23-18(24)13(10-20)11-22-17-9-14(19)7-8-21-17/h3-9,11-12H,1-2H3,(H,21,22)(H,23,24)/b13-11-
InChIKeyKIWQQHKONLJVON-QBFSEMIESA-N
XLogP4.32
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.32
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'}

Analyze (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide with MolForge

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Related Compounds

(Z)-N-(2-chlorophenyl)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108824606
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824649
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108833159
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108827631
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108821666
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108821570
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852844
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enamide
CID 108849906
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108853632
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853590
(E)-2-cyano-3-phenyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19169428

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide (CID 108824979) is (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccccc1NC(=O)/C(C#N)=C\Nc1cc(Cl)ccn1.
What is the InChIKey of (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is KIWQQHKONLJVON-QBFSEMIESA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-12(2)15-5-3-4-6-16(15)23-18(24)13(10-20)11-22-17-9-14(19)7-8-21-17/h3-9,11-12H,1-2H3,(H,21,22)(H,23,24)/b13-11-.
What are the key properties of (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide?
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 340.81 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108824979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).