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

C22H23BrN4O — CID 108861695

IUPAC(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile
SMILESCc1cc(Br)ccc1N/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23BrN4O/c1-17-13-20(23)7-8-21(17)25-15-19(14-24)22(28)27-11-9-26(10-12-27)16-18-5-3-2-4-6-18/h2-8,13,15,25H,9-12,16H2,1H3/b19-15-
InChIKeySQKAIXIOSPKWBA-CYVLTUHYSA-N
MW439.36 g/mol
LogP3.92
Rot. Bonds5

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

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile (PubChem CID 108861695) has the molecular formula C22H23BrN4O and a molecular weight of 439.36 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile
PubChem CID108861695
Molecular FormulaC22H23BrN4O
Molecular Weight439.36 g/mol
Exact Mass438.11
IUPAC Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile
SMILESCc1cc(Br)ccc1N/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23BrN4O/c1-17-13-20(23)7-8-21(17)25-15-19(14-24)22(28)27-11-9-26(10-12-27)16-18-5-3-2-4-6-18/h2-8,13,15,25H,9-12,16H2,1H3/b19-15-
InChIKeySQKAIXIOSPKWBA-CYVLTUHYSA-N
XLogP3.92
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 53.92
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-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-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile
CID 108861688
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108861556
(Z)-N-benzyl-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enamide
CID 108842364
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(4-chloro-2-methylanilino)prop-2-enenitrile
CID 108863972
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enenitrile
CID 108861734
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile
CID 108861555
(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-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile
CID 108841052

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile (CID 108861695) is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile is Cc1cc(Br)ccc1N/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile?
The InChIKey is SQKAIXIOSPKWBA-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H23BrN4O/c1-17-13-20(23)7-8-21(17)25-15-19(14-24)22(28)27-11-9-26(10-12-27)16-18-5-3-2-4-6-18/h2-8,13,15,25H,9-12,16H2,1H3/b19-15-.
What are the key properties of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile?
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile has a molecular weight of 439.36 g/mol, XLogP of 3.92, 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-bromo-2-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 108861695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).