(Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide

C19H17ClN4O2 — CID 108835776

IUPAC(Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)NCc1ccccc1Cl)c1ccc(N)cc1
InChIInChI=1S/C19H17ClN4O2/c1-13(25)24(17-8-6-16(22)7-9-17)12-15(10-21)19(26)23-11-14-4-2-3-5-18(14)20/h2-9,12H,11,22H2,1H3,(H,23,26)/b15-12-
InChIKeyKCSTXUUBRRTAQH-QINSGFPZSA-N
MW368.82 g/mol
LogP3.00
Rot. Bonds5

About (Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide

(Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide (PubChem CID 108835776) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is (Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
PubChem CID108835776
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name(Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)NCc1ccccc1Cl)c1ccc(N)cc1
InChIInChI=1S/C19H17ClN4O2/c1-13(25)24(17-8-6-16(22)7-9-17)12-15(10-21)19(26)23-11-14-4-2-3-5-18(14)20/h2-9,12H,11,22H2,1H3,(H,23,26)/b15-12-
InChIKeyKCSTXUUBRRTAQH-QINSGFPZSA-N
XLogP3.00
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.00
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)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835925
(Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825750
methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108836093
(Z)-3-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835879
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108835918
(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857718
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108835864
(Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854543
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108836052
3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817729
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108835767
tert-butyl N-[2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108836137

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide (CID 108835776) is (Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide is CC(=O)N(/C=C(/C#N)C(=O)NCc1ccccc1Cl)c1ccc(N)cc1.
What is the InChIKey of (Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The InChIKey is KCSTXUUBRRTAQH-QINSGFPZSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-13(25)24(17-8-6-16(22)7-9-17)12-15(10-21)19(26)23-11-14-4-2-3-5-18(14)20/h2-9,12H,11,22H2,1H3,(H,23,26)/b15-12-.
What are the key properties of (Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
(Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide has a molecular weight of 368.82 g/mol, XLogP of 3.00, 5 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)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108835776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).