(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide

C19H17Cl2N3O — CID 108821666

IUPAC(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
SMILESCC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O/c1-12(2)15-5-3-4-6-18(15)23-11-13(10-22)19(25)24-14-7-8-16(20)17(21)9-14/h3-9,11-12,23H,1-2H3,(H,24,25)/b13-11-
InChIKeyHBQQMTKNQKQKLJ-QBFSEMIESA-N
MW374.27 g/mol
LogP5.57
Rot. Bonds5

About (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide

(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide (PubChem CID 108821666) has the molecular formula C19H17Cl2N3O and a molecular weight of 374.27 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
PubChem CID108821666
Molecular FormulaC19H17Cl2N3O
Molecular Weight374.27 g/mol
Exact Mass373.07
IUPAC Name(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
SMILESCC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O/c1-12(2)15-5-3-4-6-18(15)23-11-13(10-22)19(25)24-14-7-8-16(20)17(21)9-14/h3-9,11-12,23H,1-2H3,(H,24,25)/b13-11-
InChIKeyHBQQMTKNQKQKLJ-QBFSEMIESA-N
XLogP5.57
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.27
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(4-fluorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108851777
(Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108815713
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108814967
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108821753
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108853632
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824649
ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108821672
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,4-dimethylanilino)prop-2-enamide
CID 108821755
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108827631
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824979

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide (CID 108821666) is (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide is CC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide?
The InChIKey is HBQQMTKNQKQKLJ-QBFSEMIESA-N. The full InChI is InChI=1S/C19H17Cl2N3O/c1-12(2)15-5-3-4-6-18(15)23-11-13(10-22)19(25)24-14-7-8-16(20)17(21)9-14/h3-9,11-12,23H,1-2H3,(H,24,25)/b13-11-.
What are the key properties of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide?
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide has a molecular weight of 374.27 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide is sourced from PubChem (CID 108821666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).