(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide

C18H16Cl2N4O — CID 108821856

IUPAC(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide
SMILESCN(C)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H16Cl2N4O/c1-24(2)15-6-3-13(4-7-15)22-11-12(10-21)18(25)23-14-5-8-16(19)17(20)9-14/h3-9,11,22H,1-2H3,(H,23,25)/b12-11-
InChIKeyBYIXBHRFDCFWDB-QXMHVHEDSA-N
MW375.26 g/mol
LogP4.52
Rot. Bonds5

About (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide

(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide (PubChem CID 108821856) has the molecular formula C18H16Cl2N4O and a molecular weight of 375.26 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide
PubChem CID108821856
Molecular FormulaC18H16Cl2N4O
Molecular Weight375.26 g/mol
Exact Mass374.07
IUPAC Name(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide
SMILESCN(C)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H16Cl2N4O/c1-24(2)15-6-3-13(4-7-15)22-11-12(10-21)18(25)23-14-5-8-16(19)17(20)9-14/h3-9,11,22H,1-2H3,(H,23,25)/b12-11-
InChIKeyBYIXBHRFDCFWDB-QXMHVHEDSA-N
XLogP4.52
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-3-[4-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820737
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
CID 108821933
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857925
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,4-dimethylanilino)prop-2-enamide
CID 108821755
(Z)-2-cyano-3-(3,4-dichloroanilino)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857354
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821994
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108821666
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 6308959
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108858832
(Z)-N-(4-chlorophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1270006

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide (CID 108821856) is (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide is CN(C)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide?
The InChIKey is BYIXBHRFDCFWDB-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H16Cl2N4O/c1-24(2)15-6-3-13(4-7-15)22-11-12(10-21)18(25)23-14-5-8-16(19)17(20)9-14/h3-9,11,22H,1-2H3,(H,23,25)/b12-11-.
What are the key properties of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide?
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide has a molecular weight of 375.26 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide is sourced from PubChem (CID 108821856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).