(Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

C20H20ClN3O — CID 108822411

IUPAC(Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\Nc1ccccc1Cl
InChIInChI=1S/C20H20ClN3O/c1-13(2)16-8-6-7-14(3)19(16)24-20(25)15(11-22)12-23-18-10-5-4-9-17(18)21/h4-10,12-13,23H,1-3H3,(H,24,25)/b15-12-
InChIKeyOVPHHOWJBOSWOQ-QINSGFPZSA-N
MW353.85 g/mol
LogP5.23
Rot. Bonds5

About (Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

(Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108822411) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is (Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
PubChem CID108822411
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\Nc1ccccc1Cl
InChIInChI=1S/C20H20ClN3O/c1-13(2)16-8-6-7-14(3)19(16)24-20(25)15(11-22)12-23-18-10-5-4-9-17(18)21/h4-10,12-13,23H,1-3H3,(H,24,25)/b15-12-
InChIKeyOVPHHOWJBOSWOQ-QINSGFPZSA-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'}

Analyze (Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(2-tert-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822629
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822461
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108822483
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824649
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822704
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enamide
CID 108849906
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
(Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822421
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108821666
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108822520
(Z)-2-cyano-3-[2-(diethylamino)ethylamino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822551

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (CID 108822411) is (Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is Cc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\Nc1ccccc1Cl.
What is the InChIKey of (Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is OVPHHOWJBOSWOQ-QINSGFPZSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-13(2)16-8-6-7-14(3)19(16)24-20(25)15(11-22)12-23-18-10-5-4-9-17(18)21/h4-10,12-13,23H,1-3H3,(H,24,25)/b15-12-.
What are the key properties of (Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
(Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)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)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108822411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).