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

C24H28N4O2 — CID 108861454

IUPAC(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N4O2/c1-30-23-9-7-20(8-10-23)11-12-26-18-22(17-25)24(29)28-15-13-27(14-16-28)19-21-5-3-2-4-6-21/h2-10,18,26H,11-16,19H2,1H3/b22-18-
InChIKeyCUAHBPOZLNFVGA-PYCFMQQDSA-N
MW404.51 g/mol
LogP2.58
Rot. Bonds8

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

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile (PubChem CID 108861454) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
PubChem CID108861454
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N4O2/c1-30-23-9-7-20(8-10-23)11-12-26-18-22(17-25)24(29)28-15-13-27(14-16-28)19-21-5-3-2-4-6-21/h2-10,18,26H,11-16,19H2,1H3/b22-18-
InChIKeyCUAHBPOZLNFVGA-PYCFMQQDSA-N
XLogP2.58
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.58
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-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861447
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108838069
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enenitrile
CID 108861734
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-hydroxypropylamino)prop-2-enenitrile
CID 108861571
(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)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838876
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile
CID 108861555
(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862190
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839061
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
CID 108861526
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861657

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile (CID 108861454) is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile is COc1ccc(CCN/C=C(/C#N)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile?
The InChIKey is CUAHBPOZLNFVGA-PYCFMQQDSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-30-23-9-7-20(8-10-23)11-12-26-18-22(17-25)24(29)28-15-13-27(14-16-28)19-21-5-3-2-4-6-21/h2-10,18,26H,11-16,19H2,1H3/b22-18-.
What are the key properties of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile?
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile has a molecular weight of 404.51 g/mol, XLogP of 2.58, 8 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-(4-methoxyphenyl)ethylamino]prop-2-enenitrile is sourced from PubChem (CID 108861454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).