(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide

C18H25ClN4O — CID 108822198

IUPAC(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
SMILESCCN(CC)CCCN/C=C(/C#N)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H25ClN4O/c1-4-23(5-2)10-6-9-21-13-15(12-20)18(24)22-16-8-7-14(3)17(19)11-16/h7-8,11,13,21H,4-6,9-10H2,1-3H3,(H,22,24)/b15-13-
InChIKeyQQSUZKBPIASDIJ-SQFISAMPSA-N
MW348.88 g/mol
LogP3.32
Rot. Bonds9

About (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide

(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide (PubChem CID 108822198) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
PubChem CID108822198
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
SMILESCCN(CC)CCCN/C=C(/C#N)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H25ClN4O/c1-4-23(5-2)10-6-9-21-13-15(12-20)18(24)22-16-8-7-14(3)17(19)11-16/h7-8,11,13,21H,4-6,9-10H2,1-3H3,(H,22,24)/b15-13-
InChIKeyQQSUZKBPIASDIJ-SQFISAMPSA-N
XLogP3.32
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825926
(Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
CID 108822072
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide
CID 108822372
(Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
CID 108822276
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857894
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825180
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108822218
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108825900
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822257
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide
CID 108822050
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide (CID 108822198) is (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide is CCN(CC)CCCN/C=C(/C#N)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide?
The InChIKey is QQSUZKBPIASDIJ-SQFISAMPSA-N. The full InChI is InChI=1S/C18H25ClN4O/c1-4-23(5-2)10-6-9-21-13-15(12-20)18(24)22-16-8-7-14(3)17(19)11-16/h7-8,11,13,21H,4-6,9-10H2,1-3H3,(H,22,24)/b15-13-.
What are the key properties of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide?
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide has a molecular weight of 348.88 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide is sourced from PubChem (CID 108822198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).