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

C19H26N4O3 — CID 108861631

IUPAC(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile
SMILESCOC(CN/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1)OC
InChIInChI=1S/C19H26N4O3/c1-25-18(26-2)14-21-13-17(12-20)19(24)23-10-8-22(9-11-23)15-16-6-4-3-5-7-16/h3-7,13,18,21H,8-11,14-15H2,1-2H3/b17-13-
InChIKeyWARMBLFETKEVTN-LGMDPLHJSA-N
MW358.44 g/mol
LogP0.95
Rot. Bonds8

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

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile (PubChem CID 108861631) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile
PubChem CID108861631
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile
SMILESCOC(CN/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1)OC
InChIInChI=1S/C19H26N4O3/c1-25-18(26-2)14-21-13-17(12-20)19(24)23-10-8-22(9-11-23)15-16-6-4-3-5-7-16/h3-7,13,18,21H,8-11,14-15H2,1-2H3/b17-13-
InChIKeyWARMBLFETKEVTN-LGMDPLHJSA-N
XLogP0.95
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(diethylamino)ethylamino]prop-2-enenitrile
CID 108861555
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861454
(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-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861447
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861657
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enenitrile
CID 108861734
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108861556
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861725
(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-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile
CID 108861691

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile (CID 108861631) is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile is COC(CN/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1)OC.
What is the InChIKey of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile?
The InChIKey is WARMBLFETKEVTN-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-25-18(26-2)14-21-13-17(12-20)19(24)23-10-8-22(9-11-23)15-16-6-4-3-5-7-16/h3-7,13,18,21H,8-11,14-15H2,1-2H3/b17-13-.
What are the key properties of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile?
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile has a molecular weight of 358.44 g/mol, XLogP of 0.95, 8 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-(2,2-dimethoxyethylamino)prop-2-enenitrile is sourced from PubChem (CID 108861631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).