(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide

C21H20Cl2N4O — CID 108825493

IUPAC(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(Cc2ccccc2)CC1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H20Cl2N4O/c22-18-6-7-19(23)20(12-18)25-21(28)17(13-24)15-27-10-8-26(9-11-27)14-16-4-2-1-3-5-16/h1-7,12,15H,8-11,14H2,(H,25,28)/b17-15-
InChIKeyUZPBSABJQRQBMK-ICFOKQHNSA-N
MW415.32 g/mol
LogP4.16
Rot. Bonds5

About (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide

(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide (PubChem CID 108825493) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
PubChem CID108825493
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Name(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(Cc2ccccc2)CC1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H20Cl2N4O/c22-18-6-7-19(23)20(12-18)25-21(28)17(13-24)15-27-10-8-26(9-11-27)14-16-4-2-1-3-5-16/h1-7,12,15H,8-11,14H2,(H,25,28)/b17-15-
InChIKeyUZPBSABJQRQBMK-ICFOKQHNSA-N
XLogP4.16
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.16
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

(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 108825604
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 7463179
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825678
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825732
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-morpholin-4-ylprop-2-enamide
CID 108825445
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-piperazin-1-ylprop-2-enamide
CID 108825381
(Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide
CID 108859450
ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108825682
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108829026
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108825640
3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816172
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824562

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide (CID 108825493) is (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide is N#C/C(=C/N1CCN(Cc2ccccc2)CC1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The InChIKey is UZPBSABJQRQBMK-ICFOKQHNSA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c22-18-6-7-19(23)20(12-18)25-21(28)17(13-24)15-27-10-8-26(9-11-27)14-16-4-2-1-3-5-16/h1-7,12,15H,8-11,14H2,(H,25,28)/b17-15-.
What are the key properties of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide has a molecular weight of 415.32 g/mol, XLogP of 4.16, 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-(2,5-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108825493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).