(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide

C20H21ClN4O3 — CID 108859488

IUPAC(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(N)c(Cl)c2)cc1OCC
InChIInChI=1S/C20H21ClN4O3/c1-3-27-18-8-6-14(10-19(18)28-4-2)24-12-13(11-22)20(26)25-15-5-7-17(23)16(21)9-15/h5-10,12,24H,3-4,23H2,1-2H3,(H,25,26)/b13-12-
InChIKeyOQSTZDJJDMFDAU-SEYXRHQNSA-N
MW400.87 g/mol
LogP4.18
Rot. Bonds8

About (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide

(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide (PubChem CID 108859488) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
PubChem CID108859488
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(N)c(Cl)c2)cc1OCC
InChIInChI=1S/C20H21ClN4O3/c1-3-27-18-8-6-14(10-19(18)28-4-2)24-12-13(11-22)20(26)25-15-5-7-17(23)16(21)9-15/h5-10,12,24H,3-4,23H2,1-2H3,(H,25,26)/b13-12-
InChIKeyOQSTZDJJDMFDAU-SEYXRHQNSA-N
XLogP4.18
TPSA109.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.18
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 (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)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)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108860789
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide
CID 108858599
(Z)-N-(4-acetylphenyl)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enamide
CID 108856337
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide
CID 108859670
ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826979
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-propylprop-2-enamide
CID 108820292
(Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108840387
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108859232
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108859278
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108859834
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855720

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide (CID 108859488) is (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide is CCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(N)c(Cl)c2)cc1OCC.
What is the InChIKey of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
The InChIKey is OQSTZDJJDMFDAU-SEYXRHQNSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-3-27-18-8-6-14(10-19(18)28-4-2)24-12-13(11-22)20(26)25-15-5-7-17(23)16(21)9-15/h5-10,12,24H,3-4,23H2,1-2H3,(H,25,26)/b13-12-.
What are the key properties of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide has a molecular weight of 400.87 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide is sourced from PubChem (CID 108859488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).