(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile

C22H23FN4O — CID 108861725

IUPAC(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile
SMILESN#C/C(=C/NCc1cccc(F)c1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23FN4O/c23-21-8-4-7-19(13-21)15-25-16-20(14-24)22(28)27-11-9-26(10-12-27)17-18-5-2-1-3-6-18/h1-8,13,16,25H,9-12,15,17H2/b20-16-
InChIKeyMKJOGYBSGUTQNZ-SILNSSARSA-N
MW378.45 g/mol
LogP2.67
Rot. Bonds6

About (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile (PubChem CID 108861725) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile
PubChem CID108861725
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile
SMILESN#C/C(=C/NCc1cccc(F)c1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23FN4O/c23-21-8-4-7-19(13-21)15-25-16-20(14-24)22(28)27-11-9-26(10-12-27)17-18-5-2-1-3-6-18/h1-8,13,16,25H,9-12,15,17H2/b20-16-
InChIKeyMKJOGYBSGUTQNZ-SILNSSARSA-N
XLogP2.67
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
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'}

Analyze (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile (CID 108861725) is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile is N#C/C(=C/NCc1cccc(F)c1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile?
The InChIKey is MKJOGYBSGUTQNZ-SILNSSARSA-N. The full InChI is InChI=1S/C22H23FN4O/c23-21-8-4-7-19(13-21)15-25-16-20(14-24)22(28)27-11-9-26(10-12-27)17-18-5-2-1-3-6-18/h1-8,13,16,25H,9-12,15,17H2/b20-16-.
What are the key properties of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile?
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile has a molecular weight of 378.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile is sourced from PubChem (CID 108861725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).