(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

C27H32N4O — CID 108831735

IUPAC(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCC1CCN(C(=O)/C(C#N)=C\N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C27H32N4O/c1-22-12-14-31(15-13-22)27(32)25(20-28)21-29-16-18-30(19-17-29)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,21-22,26H,12-19H2,1H3/b25-21-
InChIKeyKLOUAHWDCYAIKZ-DAFNUICNSA-N
MW428.58 g/mol
LogP4.06
Rot. Bonds5

About (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108831735) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108831735
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCC1CCN(C(=O)/C(C#N)=C\N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C27H32N4O/c1-22-12-14-31(15-13-22)27(32)25(20-28)21-29-16-18-30(19-17-29)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,21-22,26H,12-19H2,1H3/b25-21-
InChIKeyKLOUAHWDCYAIKZ-DAFNUICNSA-N
XLogP4.06
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
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)-3-(4-formylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831943
(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)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile
CID 108832496
(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-propylprop-2-enamide
CID 108820196
2-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108832513
ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108832704
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile
CID 108832637
1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832353
(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831983
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854399

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (CID 108831735) is (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is CC1CCN(C(=O)/C(C#N)=C\N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is KLOUAHWDCYAIKZ-DAFNUICNSA-N. The full InChI is InChI=1S/C27H32N4O/c1-22-12-14-31(15-13-22)27(32)25(20-28)21-29-16-18-30(19-17-29)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,21-22,26H,12-19H2,1H3/b25-21-.
What are the key properties of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 428.58 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108831735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).