(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide

C13H15ClN4O — CID 108859278

IUPAC(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
SMILESCC(C)N/C=C(/C#N)C(=O)Nc1ccc(N)c(Cl)c1
InChIInChI=1S/C13H15ClN4O/c1-8(2)17-7-9(6-15)13(19)18-10-3-4-12(16)11(14)5-10/h3-5,7-8,17H,16H2,1-2H3,(H,18,19)/b9-7-
InChIKeyIHVXPGNNZFMWKA-CLFYSBASSA-N
MW278.74 g/mol
LogP2.27
Rot. Bonds4

About (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide

(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide (PubChem CID 108859278) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
PubChem CID108859278
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
SMILESCC(C)N/C=C(/C#N)C(=O)Nc1ccc(N)c(Cl)c1
InChIInChI=1S/C13H15ClN4O/c1-8(2)17-7-9(6-15)13(19)18-10-3-4-12(16)11(14)5-10/h3-5,7-8,17H,16H2,1-2H3,(H,18,19)/b9-7-
InChIKeyIHVXPGNNZFMWKA-CLFYSBASSA-N
XLogP2.27
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108858865
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2,5-dichloroanilino)prop-2-enamide
CID 108859256
(Z)-N-(4-acetylphenyl)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enamide
CID 108856337
(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide
CID 108859670
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108859834
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108859466
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108859538
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108859232
2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844784
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108859488
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(4-hydroxy-N-methylanilino)prop-2-enamide
CID 108859644
(Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide
CID 108859662

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide (CID 108859278) is (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide is CC(C)N/C=C(/C#N)C(=O)Nc1ccc(N)c(Cl)c1.
What is the InChIKey of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide?
The InChIKey is IHVXPGNNZFMWKA-CLFYSBASSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-8(2)17-7-9(6-15)13(19)18-10-3-4-12(16)11(14)5-10/h3-5,7-8,17H,16H2,1-2H3,(H,18,19)/b9-7-.
What are the key properties of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide?
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide has a molecular weight of 278.74 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide is sourced from PubChem (CID 108859278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).