(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile

C24H26N4O3 — CID 108861691

IUPAC(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile
SMILESN#C/C(=C/NCC1COc2ccccc2O1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H26N4O3/c25-14-20(15-26-16-21-18-30-22-8-4-5-9-23(22)31-21)24(29)28-12-10-27(11-13-28)17-19-6-2-1-3-7-19/h1-9,15,21,26H,10-13,16-18H2/b20-15-
InChIKeyCKSLVVVUNWYFQU-HKWRFOASSA-N
MW418.50 g/mol
LogP2.17
Rot. Bonds6

About (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile (PubChem CID 108861691) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile
PubChem CID108861691
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile
SMILESN#C/C(=C/NCC1COc2ccccc2O1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H26N4O3/c25-14-20(15-26-16-21-18-30-22-8-4-5-9-23(22)31-21)24(29)28-12-10-27(11-13-28)17-19-6-2-1-3-7-19/h1-9,15,21,26H,10-13,16-18H2/b20-15-
InChIKeyCKSLVVVUNWYFQU-HKWRFOASSA-N
XLogP2.17
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile with MolForge

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Launch Full Analysis

Related Compounds

1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832362
ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831251
(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)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108824550
(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838679
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861657
1-(4-benzylpiperazin-1-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one
CID 7647522
1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one
CID 7647518
(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-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile (CID 108861691) is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile is N#C/C(=C/NCC1COc2ccccc2O1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile?
The InChIKey is CKSLVVVUNWYFQU-HKWRFOASSA-N. The full InChI is InChI=1S/C24H26N4O3/c25-14-20(15-26-16-21-18-30-22-8-4-5-9-23(22)31-21)24(29)28-12-10-27(11-13-28)17-19-6-2-1-3-7-19/h1-9,15,21,26H,10-13,16-18H2/b20-15-.
What are the key properties of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile?
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile has a molecular weight of 418.50 g/mol, XLogP of 2.17, 6 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-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile is sourced from PubChem (CID 108861691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).