(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide

C23H25ClN4O — CID 108854399

IUPAC(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)NCCCl
InChIInChI=1S/C23H25ClN4O/c24-11-12-26-23(29)21(17-25)18-27-13-15-28(16-14-27)22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,18,22H,11-16H2,(H,26,29)/b21-18-
InChIKeyVZCXSWGBAXEFCM-UZYVYHOESA-N
MW408.93 g/mol
LogP3.16
Rot. Bonds7

About (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide

(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide (PubChem CID 108854399) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
PubChem CID108854399
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)NCCCl
InChIInChI=1S/C23H25ClN4O/c24-11-12-26-23(29)21(17-25)18-27-13-15-28(16-14-27)22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,18,22H,11-16H2,(H,26,29)/b21-18-
InChIKeyVZCXSWGBAXEFCM-UZYVYHOESA-N
XLogP3.16
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-propylprop-2-enamide
CID 108820196
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827279
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844338
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820568
(Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108854478
(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 108854654
(Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide
CID 108856264
ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
CID 17154981
(Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108854419
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822433
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98344666
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858873

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide (CID 108854399) is (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide is N#C/C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)NCCCl.
What is the InChIKey of (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The InChIKey is VZCXSWGBAXEFCM-UZYVYHOESA-N. The full InChI is InChI=1S/C23H25ClN4O/c24-11-12-26-23(29)21(17-25)18-27-13-15-28(16-14-27)22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,18,22H,11-16H2,(H,26,29)/b21-18-.
What are the key properties of (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide has a molecular weight of 408.93 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108854399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).