(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide

C18H16ClN3O — CID 108850039

IUPAC(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N(C)c1ccccc1
InChIInChI=1S/C18H16ClN3O/c1-13-8-9-15(19)10-17(13)21-18(23)14(11-20)12-22(2)16-6-4-3-5-7-16/h3-10,12H,1-2H3,(H,21,23)/b14-12-
InChIKeyLMPYMYSBTKVTNG-OWBHPGMISA-N
MW325.80 g/mol
LogP4.13
Rot. Bonds4

About (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide

(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide (PubChem CID 108850039) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
PubChem CID108850039
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N(C)c1ccccc1
InChIInChI=1S/C18H16ClN3O/c1-13-8-9-15(19)10-17(13)21-18(23)14(11-20)12-22(2)16-6-4-3-5-7-16/h3-10,12H,1-2H3,(H,21,23)/b14-12-
InChIKeyLMPYMYSBTKVTNG-OWBHPGMISA-N
XLogP4.13
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5-chloro-2-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108850091
(Z)-3-(tert-butylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108849947
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855192
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,3-dimethylanilino)prop-2-enamide
CID 108850000
2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108849966
2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108850119
(Z)-2-cyano-3-(N-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857116
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108849985
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
CID 108852267
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108850212
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849901

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide (CID 108850039) is (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide is Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N(C)c1ccccc1.
What is the InChIKey of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide?
The InChIKey is LMPYMYSBTKVTNG-OWBHPGMISA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-13-8-9-15(19)10-17(13)21-18(23)14(11-20)12-22(2)16-6-4-3-5-7-16/h3-10,12H,1-2H3,(H,21,23)/b14-12-.
What are the key properties of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide?
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide has a molecular weight of 325.80 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide is sourced from PubChem (CID 108850039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).