(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide

C22H24N4O — CID 108817290

IUPAC(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H24N4O/c1-18-7-9-21(10-8-18)24-22(27)20(15-23)17-26-13-11-25(12-14-26)16-19-5-3-2-4-6-19/h2-10,17H,11-14,16H2,1H3,(H,24,27)/b20-17-
InChIKeyVLLWNSKRAAXRFS-JZJYNLBNSA-N
MW360.46 g/mol
LogP3.16
Rot. Bonds5

About (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide

(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 108817290) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
PubChem CID108817290
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H24N4O/c1-18-7-9-21(10-8-18)24-22(27)20(15-23)17-26-13-11-25(12-14-26)16-19-5-3-2-4-6-19/h2-10,17H,11-14,16H2,1H3,(H,24,27)/b20-17-
InChIKeyVLLWNSKRAAXRFS-JZJYNLBNSA-N
XLogP3.16
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.16
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

3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816172
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 7463179
(Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide
CID 108859450
ethyl 4-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108817479
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98344666
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825493
2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845535
(Z)-2-cyano-N-(4-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108817437
(Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 108818911
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 47086152
(Z)-3-(4-benzylpiperidin-1-yl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860707
(Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide
CID 108856387

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 108817290) is (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is VLLWNSKRAAXRFS-JZJYNLBNSA-N. The full InChI is InChI=1S/C22H24N4O/c1-18-7-9-21(10-8-18)24-22(27)20(15-23)17-26-13-11-25(12-14-26)16-19-5-3-2-4-6-19/h2-10,17H,11-14,16H2,1H3,(H,24,27)/b20-17-.
What are the key properties of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 360.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108817290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).