(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

C20H20N4O2 — CID 108857718

IUPAC(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)Nc1ccc(C)cc1C)c1ccc(N)cc1
InChIInChI=1S/C20H20N4O2/c1-13-4-9-19(14(2)10-13)23-20(26)16(11-21)12-24(15(3)25)18-7-5-17(22)6-8-18/h4-10,12H,22H2,1-3H3,(H,23,26)/b16-12-
InChIKeyJMSSIIVOZZXWEC-VBKFSLOCSA-N
MW348.41 g/mol
LogP3.28
Rot. Bonds4

About (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 108857718) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID108857718
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)Nc1ccc(C)cc1C)c1ccc(N)cc1
InChIInChI=1S/C20H20N4O2/c1-13-4-9-19(14(2)10-13)23-20(26)16(11-21)12-24(15(3)25)18-7-5-17(22)6-8-18/h4-10,12H,22H2,1-3H3,(H,23,26)/b16-12-
InChIKeyJMSSIIVOZZXWEC-VBKFSLOCSA-N
XLogP3.28
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-hydroxy-N-methylanilino)prop-2-enamide
CID 108857931
(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857833
(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858285
(Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825750
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8865213
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857925
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857959
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843438
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857823
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 2094945
(Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835776

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 108857718) is (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is CC(=O)N(/C=C(/C#N)C(=O)Nc1ccc(C)cc1C)c1ccc(N)cc1.
What is the InChIKey of (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is JMSSIIVOZZXWEC-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-4-9-19(14(2)10-13)23-20(26)16(11-21)12-24(15(3)25)18-7-5-17(22)6-8-18/h4-10,12H,22H2,1-3H3,(H,23,26)/b16-12-.
What are the key properties of (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 348.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108857718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).