(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide

C24H27ClN4O — CID 108849414

IUPAC(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H27ClN4O/c1-3-18-7-5-8-19(4-2)23(18)27-24(30)20(16-26)17-28-11-13-29(14-12-28)22-10-6-9-21(25)15-22/h5-10,15,17H,3-4,11-14H2,1-2H3,(H,27,30)/b20-17-
InChIKeyATDGIBGVPDEOQS-JZJYNLBNSA-N
MW422.96 g/mol
LogP4.63
Rot. Bonds6

About (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide

(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide (PubChem CID 108849414) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
PubChem CID108849414
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC Name(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H27ClN4O/c1-3-18-7-5-8-19(4-2)23(18)27-24(30)20(16-26)17-28-11-13-29(14-12-28)22-10-6-9-21(25)15-22/h5-10,15,17H,3-4,11-14H2,1-2H3,(H,27,30)/b20-17-
InChIKeyATDGIBGVPDEOQS-JZJYNLBNSA-N
XLogP4.63
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827506
ethyl 2-[[(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827133
N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 52501912
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815215
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108825640
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857237
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816694
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862783
(Z)-N-(3-chlorophenyl)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 47086147
(Z)-3-(3-chloroanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849262
(Z)-2-cyano-N-(4-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108817437
(Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108834560

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide (CID 108849414) is (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide is CCc1cccc(CC)c1NC(=O)/C(C#N)=C\N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The InChIKey is ATDGIBGVPDEOQS-JZJYNLBNSA-N. The full InChI is InChI=1S/C24H27ClN4O/c1-3-18-7-5-8-19(4-2)23(18)27-24(30)20(16-26)17-28-11-13-29(14-12-28)22-10-6-9-21(25)15-22/h5-10,15,17H,3-4,11-14H2,1-2H3,(H,27,30)/b20-17-.
What are the key properties of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide has a molecular weight of 422.96 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide is sourced from PubChem (CID 108849414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).