(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile

C23H26N4O — CID 108861556

IUPAC(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
SMILESCCc1ccc(N/C=C(/C#N)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H26N4O/c1-2-19-8-10-22(11-9-19)25-17-21(16-24)23(28)27-14-12-26(13-15-27)18-20-6-4-3-5-7-20/h3-11,17,25H,2,12-15,18H2,1H3/b21-17-
InChIKeyAMEMAEYFRGHNRA-FXBPSFAMSA-N
MW374.49 g/mol
LogP3.41
Rot. Bonds6

About (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile (PubChem CID 108861556) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
PubChem CID108861556
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
SMILESCCc1ccc(N/C=C(/C#N)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H26N4O/c1-2-19-8-10-22(11-9-19)25-17-21(16-24)23(28)27-14-12-26(13-15-27)18-20-6-4-3-5-7-20/h3-11,17,25H,2,12-15,18H2,1H3/b21-17-
InChIKeyAMEMAEYFRGHNRA-FXBPSFAMSA-N
XLogP3.41
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.41
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'}

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Related Compounds

(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
(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-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile
CID 108861688
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-hydroxypropylamino)prop-2-enenitrile
CID 108861571
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile
CID 108861665
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile
CID 108861631
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile
CID 108861695
N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide
CID 108861617
2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid
CID 108841138
2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168542496

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile (CID 108861556) is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile is CCc1ccc(N/C=C(/C#N)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile?
The InChIKey is AMEMAEYFRGHNRA-FXBPSFAMSA-N. The full InChI is InChI=1S/C23H26N4O/c1-2-19-8-10-22(11-9-19)25-17-21(16-24)23(28)27-14-12-26(13-15-27)18-20-6-4-3-5-7-20/h3-11,17,25H,2,12-15,18H2,1H3/b21-17-.
What are the key properties of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile?
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile has a molecular weight of 374.49 g/mol, XLogP of 3.41, 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-(4-ethylanilino)prop-2-enenitrile is sourced from PubChem (CID 108861556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).