(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide

C20H20ClN3O — CID 108835864

IUPAC(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)NCc2ccccc2Cl)c(C)c1
InChIInChI=1S/C20H20ClN3O/c1-13-8-14(2)19(15(3)9-13)23-12-17(10-22)20(25)24-11-16-6-4-5-7-18(16)21/h4-9,12,23H,11H2,1-3H3,(H,24,25)/b17-12-
InChIKeyVPUUXNTXDSQHGF-ATVHPVEESA-N
MW353.85 g/mol
LogP4.40
Rot. Bonds5

About (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide

(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide (PubChem CID 108835864) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
PubChem CID108835864
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)NCc2ccccc2Cl)c(C)c1
InChIInChI=1S/C20H20ClN3O/c1-13-8-14(2)19(15(3)9-13)23-12-17(10-22)20(25)24-11-16-6-4-5-7-18(16)21/h4-9,12,23H,11H2,1-3H3,(H,24,25)/b17-12-
InChIKeyVPUUXNTXDSQHGF-ATVHPVEESA-N
XLogP4.40
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.40
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-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108842178
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108836052
(Z)-3-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835879
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108835918
(Z)-3-(5-chloro-2-hydroxyanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835910
3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108835770
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108835767
methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108836093
(Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854639
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108840711
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108842349
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide
CID 108835855

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide (CID 108835864) is (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide is Cc1cc(C)c(N/C=C(/C#N)C(=O)NCc2ccccc2Cl)c(C)c1.
What is the InChIKey of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide?
The InChIKey is VPUUXNTXDSQHGF-ATVHPVEESA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-13-8-14(2)19(15(3)9-13)23-12-17(10-22)20(25)24-11-16-6-4-5-7-18(16)21/h4-9,12,23H,11H2,1-3H3,(H,24,25)/b17-12-.
What are the key properties of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide?
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide has a molecular weight of 353.85 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide is sourced from PubChem (CID 108835864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).