(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile

C25H34N4O — CID 108861618

IUPAC(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile
SMILESCC1(C)CC2CC(C)(CN2/C=C(/C#N)C(=O)N2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C25H34N4O/c1-24(2)13-22-14-25(3,18-24)19-29(22)17-21(15-26)23(30)28-11-9-27(10-12-28)16-20-7-5-4-6-8-20/h4-8,17,22H,9-14,16,18-19H2,1-3H3/b21-17-
InChIKeyIMJJNIRJNIDZLM-FXBPSFAMSA-N
MW406.57 g/mol
LogP3.64
Rot. Bonds4

About (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile (PubChem CID 108861618) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile
PubChem CID108861618
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile
SMILESCC1(C)CC2CC(C)(CN2/C=C(/C#N)C(=O)N2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C25H34N4O/c1-24(2)13-22-14-25(3,18-24)19-29(22)17-21(15-26)23(30)28-11-9-27(10-12-28)16-20-7-5-4-6-8-20/h4-8,17,22H,9-14,16,18-19H2,1-3H3/b21-17-
InChIKeyIMJJNIRJNIDZLM-FXBPSFAMSA-N
XLogP3.64
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.64
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)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108861556
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-hydroxypropylamino)prop-2-enenitrile
CID 108861571
(Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861563
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile
CID 108861631
N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide
CID 108861617
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile
CID 108861555
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861725
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861454
(E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 24632316
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[ethyl(2-hydroxyethyl)amino]prop-2-enenitrile
CID 108861579
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile
CID 108861392
2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile
CID 108861421

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile (CID 108861618) is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile is CC1(C)CC2CC(C)(CN2/C=C(/C#N)C(=O)N2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile?
The InChIKey is IMJJNIRJNIDZLM-FXBPSFAMSA-N. The full InChI is InChI=1S/C25H34N4O/c1-24(2)13-22-14-25(3,18-24)19-29(22)17-21(15-26)23(30)28-11-9-27(10-12-28)16-20-7-5-4-6-8-20/h4-8,17,22H,9-14,16,18-19H2,1-3H3/b21-17-.
What are the key properties of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile?
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile has a molecular weight of 406.57 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enenitrile is sourced from PubChem (CID 108861618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).