(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide

C21H22ClN3O3 — CID 108849972

IUPAC(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
SMILESCOc1ccc(C(C)N/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2C)cc1OC
InChIInChI=1S/C21H22ClN3O3/c1-13-5-7-17(22)10-18(13)25-21(26)16(11-23)12-24-14(2)15-6-8-19(27-3)20(9-15)28-4/h5-10,12,14,24H,1-4H3,(H,25,26)/b16-12-
InChIKeyYDWHKXSTIKROGS-VBKFSLOCSA-N
MW399.88 g/mol
LogP4.36
Rot. Bonds7

About (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide

(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide (PubChem CID 108849972) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
PubChem CID108849972
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
SMILESCOc1ccc(C(C)N/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2C)cc1OC
InChIInChI=1S/C21H22ClN3O3/c1-13-5-7-17(22)10-18(13)25-21(26)16(11-23)12-24-14(2)15-6-8-19(27-3)20(9-15)28-4/h5-10,12,14,24H,1-4H3,(H,25,26)/b16-12-
InChIKeyYDWHKXSTIKROGS-VBKFSLOCSA-N
XLogP4.36
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108825455
2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108849966
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849901
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108828801
(Z)-3-(tert-butylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108849947
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108850212
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849599
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847369
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108827702
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838837
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide (CID 108849972) is (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide is COc1ccc(C(C)N/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2C)cc1OC.
What is the InChIKey of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide?
The InChIKey is YDWHKXSTIKROGS-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13-5-7-17(22)10-18(13)25-21(26)16(11-23)12-24-14(2)15-6-8-19(27-3)20(9-15)28-4/h5-10,12,14,24H,1-4H3,(H,25,26)/b16-12-.
What are the key properties of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide?
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide has a molecular weight of 399.88 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108849972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).