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

C25H30N4O3 — CID 108861447

IUPAC(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C25H30N4O3/c1-31-23-9-8-20(16-24(23)32-2)10-11-27-18-22(17-26)25(30)29-14-12-28(13-15-29)19-21-6-4-3-5-7-21/h3-9,16,18,27H,10-15,19H2,1-2H3/b22-18-
InChIKeyZXRWUGRQUJWLPY-PYCFMQQDSA-N
MW434.54 g/mol
LogP2.59
Rot. Bonds9

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

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile (PubChem CID 108861447) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile
PubChem CID108861447
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C25H30N4O3/c1-31-23-9-8-20(16-24(23)32-2)10-11-27-18-22(17-26)25(30)29-14-12-28(13-15-29)19-21-6-4-3-5-7-21/h3-9,16,18,27H,10-15,19H2,1-2H3/b22-18-
InChIKeyZXRWUGRQUJWLPY-PYCFMQQDSA-N
XLogP2.59
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861454
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enenitrile
CID 108861734
(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843603
(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)-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)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108864292
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862110
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820951
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
CID 108861526

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile (CID 108861447) is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile is COc1ccc(CCN/C=C(/C#N)C(=O)N2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile?
The InChIKey is ZXRWUGRQUJWLPY-PYCFMQQDSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-31-23-9-8-20(16-24(23)32-2)10-11-27-18-22(17-26)25(30)29-14-12-28(13-15-29)19-21-6-4-3-5-7-21/h3-9,16,18,27H,10-15,19H2,1-2H3/b22-18-.
What are the key properties of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile?
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile has a molecular weight of 434.54 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile is sourced from PubChem (CID 108861447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).