4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide

C21H22N4O4 — CID 108847149

IUPAC4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\NC(=O)c2ccc(N)cc2)cc1OC
InChIInChI=1S/C21H22N4O4/c1-13(15-6-9-18(28-2)19(10-15)29-3)25-21(27)16(11-22)12-24-20(26)14-4-7-17(23)8-5-14/h4-10,12-13H,23H2,1-3H3,(H,24,26)(H,25,27)/b16-12-
InChIKeyVWAZWYNBDPGHOH-VBKFSLOCSA-N
MW394.43 g/mol
LogP2.30
Rot. Bonds7

About 4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide

4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide (PubChem CID 108847149) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
PubChem CID108847149
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\NC(=O)c2ccc(N)cc2)cc1OC
InChIInChI=1S/C21H22N4O4/c1-13(15-6-9-18(28-2)19(10-15)29-3)25-21(27)16(11-22)12-24-20(26)14-4-7-17(23)8-5-14/h4-10,12-13H,23H2,1-3H3,(H,24,26)(H,25,27)/b16-12-
InChIKeyVWAZWYNBDPGHOH-VBKFSLOCSA-N
XLogP2.30
TPSA126.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide 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)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(ethylamino)prop-2-enamide
CID 108847059
(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847217
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenylpropylamino)prop-2-enamide
CID 108847261
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide
CID 108847001
(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847022
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108847102
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847191
(Z)-2-cyano-3-[2-(diethylamino)ethylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847067
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide
CID 108846956
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480
4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide
CID 108820768
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846929

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide (CID 108847149) is 4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\NC(=O)c2ccc(N)cc2)cc1OC.
What is the InChIKey of 4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is VWAZWYNBDPGHOH-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13(15-6-9-18(28-2)19(10-15)29-3)25-21(27)16(11-22)12-24-20(26)14-4-7-17(23)8-5-14/h4-10,12-13H,23H2,1-3H3,(H,24,26)(H,25,27)/b16-12-.
What are the key properties of 4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 394.43 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 108847149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).