(Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile

C24H28N4O — CID 108861563

IUPAC(Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCCN(/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1)Cc1ccccc1
InChIInChI=1S/C24H28N4O/c1-2-26(18-21-9-5-3-6-10-21)20-23(17-25)24(29)28-15-13-27(14-16-28)19-22-11-7-4-8-12-22/h3-12,20H,2,13-16,18-19H2,1H3/b23-20-
InChIKeyICJHYXZLSOZACN-ATJXCDBQSA-N
MW388.52 g/mol
LogP3.26
Rot. Bonds7

About (Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108861563) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is (Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108861563
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name(Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCCN(/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1)Cc1ccccc1
InChIInChI=1S/C24H28N4O/c1-2-26(18-21-9-5-3-6-10-21)20-23(17-25)24(29)28-15-13-27(14-16-28)19-22-11-7-4-8-12-22/h3-12,20H,2,13-16,18-19H2,1H3/b23-20-
InChIKeyICJHYXZLSOZACN-ATJXCDBQSA-N
XLogP3.26
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.26
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-[ethyl(2-hydroxyethyl)amino]prop-2-enenitrile
CID 108861579
(Z)-3-(dibenzylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843721
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile
CID 108861555
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108861556
N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide
CID 108861616
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile
CID 108861631
2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile
CID 108861421
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile
CID 108861392
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-hydroxypropylamino)prop-2-enenitrile
CID 108861571
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile
CID 108861695
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(N-ethylanilino)prop-2-enenitrile
CID 108863886
N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide
CID 108861617

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile (CID 108861563) is (Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile is CCN(/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1)Cc1ccccc1.
What is the InChIKey of (Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ICJHYXZLSOZACN-ATJXCDBQSA-N. The full InChI is InChI=1S/C24H28N4O/c1-2-26(18-21-9-5-3-6-10-21)20-23(17-25)24(29)28-15-13-27(14-16-28)19-22-11-7-4-8-12-22/h3-12,20H,2,13-16,18-19H2,1H3/b23-20-.
What are the key properties of (Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 388.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108861563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).