(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile

C21H31N5O — CID 108861555

IUPAC(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile
SMILESCCN(CC)CCN/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H31N5O/c1-3-24(4-2)11-10-23-17-20(16-22)21(27)26-14-12-25(13-15-26)18-19-8-6-5-7-9-19/h5-9,17,23H,3-4,10-15,18H2,1-2H3/b20-17-
InChIKeyNCSIDULIVQUVFL-JZJYNLBNSA-N
MW369.51 g/mol
LogP1.67
Rot. Bonds9

About (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile (PubChem CID 108861555) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile
PubChem CID108861555
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile
SMILESCCN(CC)CCN/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H31N5O/c1-3-24(4-2)11-10-23-17-20(16-22)21(27)26-14-12-25(13-15-26)18-19-8-6-5-7-9-19/h5-9,17,23H,3-4,10-15,18H2,1-2H3/b20-17-
InChIKeyNCSIDULIVQUVFL-JZJYNLBNSA-N
XLogP1.67
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-hydroxypropylamino)prop-2-enenitrile
CID 108861571
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-(2,2-dimethoxyethylamino)prop-2-enenitrile
CID 108861631
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enenitrile
CID 108861734
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861454
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861657
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
CID 108861526
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108861556
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[ethyl(2-hydroxyethyl)amino]prop-2-enenitrile
CID 108861579
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861447
(Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861563
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861725

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile (CID 108861555) is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile is CCN(CC)CCN/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile?
The InChIKey is NCSIDULIVQUVFL-JZJYNLBNSA-N. The full InChI is InChI=1S/C21H31N5O/c1-3-24(4-2)11-10-23-17-20(16-22)21(27)26-14-12-25(13-15-26)18-19-8-6-5-7-9-19/h5-9,17,23H,3-4,10-15,18H2,1-2H3/b20-17-.
What are the key properties of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile?
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile has a molecular weight of 369.51 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile is sourced from PubChem (CID 108861555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).