(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide

C25H30N4O3 — CID 108844338

IUPAC(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)N(CCO)CCO
InChIInChI=1S/C25H30N4O3/c26-19-23(25(32)29(15-17-30)16-18-31)20-27-11-13-28(14-12-27)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,20,24,30-31H,11-18H2/b23-20-
InChIKeyWQOAJGJHWPBNNV-ATJXCDBQSA-N
MW434.54 g/mol
LogP1.61
Rot. Bonds9

About (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide

(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide (PubChem CID 108844338) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
PubChem CID108844338
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)N(CCO)CCO
InChIInChI=1S/C25H30N4O3/c26-19-23(25(32)29(15-17-30)16-18-31)20-27-11-13-28(14-12-27)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,20,24,30-31H,11-18H2/b23-20-
InChIKeyWQOAJGJHWPBNNV-ATJXCDBQSA-N
XLogP1.61
TPSA91.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854399
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844353
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844582
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830251
ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
CID 17154981
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-propylprop-2-enamide
CID 108820196
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831735
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-morpholin-4-ylprop-2-enamide
CID 108844368
(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-(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)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822433

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide (CID 108844338) is (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide is N#C/C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)N(CCO)CCO.
What is the InChIKey of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The InChIKey is WQOAJGJHWPBNNV-ATJXCDBQSA-N. The full InChI is InChI=1S/C25H30N4O3/c26-19-23(25(32)29(15-17-30)16-18-31)20-27-11-13-28(14-12-27)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,20,24,30-31H,11-18H2/b23-20-.
What are the key properties of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide?
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide has a molecular weight of 434.54 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 108844338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).