(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide

C20H20ClN3O — CID 108849901

IUPAC(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccc(C(C)C)cc1
InChIInChI=1S/C20H20ClN3O/c1-13(2)15-5-8-18(9-6-15)23-12-16(11-22)20(25)24-19-10-17(21)7-4-14(19)3/h4-10,12-13,23H,1-3H3,(H,24,25)/b16-12-
InChIKeyCQRGUSXBWAXBCP-VBKFSLOCSA-N
MW353.85 g/mol
LogP5.23
Rot. Bonds5

About (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide

(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide (PubChem CID 108849901) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
PubChem CID108849901
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccc(C(C)C)cc1
InChIInChI=1S/C20H20ClN3O/c1-13(2)15-5-8-18(9-6-15)23-12-16(11-22)20(25)24-19-10-17(21)7-4-14(19)3/h4-10,12-13,23H,1-3H3,(H,24,25)/b16-12-
InChIKeyCQRGUSXBWAXBCP-VBKFSLOCSA-N
XLogP5.23
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.23
H-Bond Donors ≤ 52
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-(4-fluoroanilino)prop-2-enamide
CID 108849985
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108828729
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enamide
CID 108849906
(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
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817259
(Z)-3-(tert-butylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108849947
3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108849898
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
CID 108849972
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108858097
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108827247
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855192

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide (CID 108849901) is (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide is Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccc(C(C)C)cc1.
What is the InChIKey of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide?
The InChIKey is CQRGUSXBWAXBCP-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-13(2)15-5-8-18(9-6-15)23-12-16(11-22)20(25)24-19-10-17(21)7-4-14(19)3/h4-10,12-13,23H,1-3H3,(H,24,25)/b16-12-.
What are the key properties of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide?
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide has a molecular weight of 353.85 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 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-(4-propan-2-ylanilino)prop-2-enamide is sourced from PubChem (CID 108849901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).