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

C21H22N4O4 — CID 108836388

IUPAC4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc(C(N)=O)cc2)cc1OC
InChIInChI=1S/C21H22N4O4/c1-28-18-8-3-14(11-19(18)29-2)9-10-24-21(27)16(12-22)13-25-17-6-4-15(5-7-17)20(23)26/h3-8,11,13,25H,9-10H2,1-2H3,(H2,23,26)(H,24,27)/b16-13-
InChIKeyDGAYXBSCTOMLDJ-SSZFMOIBSA-N
MW394.43 g/mol
LogP1.98
Rot. Bonds9

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

4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide (PubChem CID 108836388) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide
PubChem CID108836388
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc(C(N)=O)cc2)cc1OC
InChIInChI=1S/C21H22N4O4/c1-28-18-8-3-14(11-19(18)29-2)9-10-24-21(27)16(12-22)13-25-17-6-4-15(5-7-17)20(23)26/h3-8,11,13,25H,9-10H2,1-2H3,(H2,23,26)(H,24,27)/b16-13-
InChIKeyDGAYXBSCTOMLDJ-SSZFMOIBSA-N
XLogP1.98
TPSA126.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]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)-3-(4-aminoanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836148
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108836151
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108836492
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108836354
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836283
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836279
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836498
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108836161
2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 108836372

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide?
The IUPAC name of 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide (CID 108836388) is 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide is COc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc(C(N)=O)cc2)cc1OC.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide?
The InChIKey is DGAYXBSCTOMLDJ-SSZFMOIBSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-28-18-8-3-14(11-19(18)29-2)9-10-24-21(27)16(12-22)13-25-17-6-4-15(5-7-17)20(23)26/h3-8,11,13,25H,9-10H2,1-2H3,(H2,23,26)(H,24,27)/b16-13-.
What are the key properties of 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide?
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide has a molecular weight of 394.43 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide is sourced from PubChem (CID 108836388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).