(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C27H26N4O2 — CID 108827279

IUPAC(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C27H26N4O2/c28-19-23(27(33)29-24-11-13-25(32)14-12-24)20-30-15-17-31(18-16-30)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,20,26,32H,15-18H2,(H,29,33)/b23-20-
InChIKeyGBULKRLDJXZRGD-ATJXCDBQSA-N
MW438.53 g/mol
LogP4.15
Rot. Bonds6

About (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 108827279) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID108827279
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C27H26N4O2/c28-19-23(27(33)29-24-11-13-25(32)14-12-24)20-30-15-17-31(18-16-30)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,20,26,32H,15-18H2,(H,29,33)/b23-20-
InChIKeyGBULKRLDJXZRGD-ATJXCDBQSA-N
XLogP4.15
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820568
(Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide
CID 108856264
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858873
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-piperazin-1-ylprop-2-enamide
CID 108827245
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854399
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822433
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-propylprop-2-enamide
CID 108820196
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827506
methyl 4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108827598
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108827595
ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
CID 17154981
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844338

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 108827279) is (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is N#C/C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is GBULKRLDJXZRGD-ATJXCDBQSA-N. The full InChI is InChI=1S/C27H26N4O2/c28-19-23(27(33)29-24-11-13-25(32)14-12-24)20-30-15-17-31(18-16-30)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,20,26,32H,15-18H2,(H,29,33)/b23-20-.
What are the key properties of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 438.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 108827279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).