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

C21H21BrN4O — CID 108861392

IUPAC(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(Br)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H21BrN4O/c22-19-6-8-20(9-7-19)24-15-18(14-23)21(27)26-12-10-25(11-13-26)16-17-4-2-1-3-5-17/h1-9,15,24H,10-13,16H2/b18-15-
InChIKeyBZUGWGBZUHNWKN-SDXDJHTJSA-N
MW425.33 g/mol
LogP3.61
Rot. Bonds5

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

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile (PubChem CID 108861392) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile
PubChem CID108861392
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(Br)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H21BrN4O/c22-19-6-8-20(9-7-19)24-15-18(14-23)21(27)26-12-10-25(11-13-26)16-17-4-2-1-3-5-17/h1-9,15,24H,10-13,16H2/b18-15-
InChIKeyBZUGWGBZUHNWKN-SDXDJHTJSA-N
XLogP3.61
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.61
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-ethylanilino)prop-2-enenitrile
CID 108861556
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile
CID 108861695
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(4-bromoanilino)prop-2-enenitrile
CID 108863616
2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile
CID 108861421
(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-[(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-[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-[(2-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861657
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile
CID 108861555

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile (CID 108861392) is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile is N#C/C(=C/Nc1ccc(Br)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile?
The InChIKey is BZUGWGBZUHNWKN-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H21BrN4O/c22-19-6-8-20(9-7-19)24-15-18(14-23)21(27)26-12-10-25(11-13-26)16-17-4-2-1-3-5-17/h1-9,15,24H,10-13,16H2/b18-15-.
What are the key properties of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile?
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile has a molecular weight of 425.33 g/mol, XLogP of 3.61, 5 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-bromoanilino)prop-2-enenitrile is sourced from PubChem (CID 108861392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).