(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide

C19H18N4O2 — CID 108818296

IUPAC(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
SMILESCC(=O)N(C(=O)/C(C#N)=C\Nc1ccc(C)cc1)c1ccc(N)cc1
InChIInChI=1S/C19H18N4O2/c1-13-3-7-17(8-4-13)22-12-15(11-20)19(25)23(14(2)24)18-9-5-16(21)6-10-18/h3-10,12,22H,21H2,1-2H3/b15-12-
InChIKeyZQHJTDXQGAECTB-QINSGFPZSA-N
MW334.38 g/mol
LogP2.98
Rot. Bonds4

About (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide

(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide (PubChem CID 108818296) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
PubChem CID108818296
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
SMILESCC(=O)N(C(=O)/C(C#N)=C\Nc1ccc(C)cc1)c1ccc(N)cc1
InChIInChI=1S/C19H18N4O2/c1-13-3-7-17(8-4-13)22-12-15(11-20)19(25)23(14(2)24)18-9-5-16(21)6-10-18/h3-10,12,22H,21H2,1-2H3/b15-12-
InChIKeyZQHJTDXQGAECTB-QINSGFPZSA-N
XLogP2.98
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108818550
(Z)-N-acetyl-N-(4-aminophenyl)-3-(3-chloroanilino)-2-cyanoprop-2-enamide
CID 108818528
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108818516
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108818586
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108818642
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108818688
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108818871
4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108818450
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108818802
(Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108818856
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108859211
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812

Frequently Asked Questions

What is the IUPAC name of (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide (CID 108818296) is (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide is CC(=O)N(C(=O)/C(C#N)=C\Nc1ccc(C)cc1)c1ccc(N)cc1.
What is the InChIKey of (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide?
The InChIKey is ZQHJTDXQGAECTB-QINSGFPZSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-13-3-7-17(8-4-13)22-12-15(11-20)19(25)23(14(2)24)18-9-5-16(21)6-10-18/h3-10,12,22H,21H2,1-2H3/b15-12-.
What are the key properties of (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide?
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide has a molecular weight of 334.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide is sourced from PubChem (CID 108818296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).