(E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide

C20H22BrN3O — CID 170878040

IUPAC(E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(N2CCN(Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C20H22BrN3O/c21-19-14-18(8-6-17(19)7-9-20(22)25)24-12-10-23(11-13-24)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H2,22,25)/b9-7+
InChIKeyCLFBCEKWSWNMJS-VQHVLOKHSA-N
MW400.32 g/mol
LogP3.27
Rot. Bonds5

About (E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide

(E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide (PubChem CID 170878040) has the molecular formula C20H22BrN3O and a molecular weight of 400.32 g/mol. Its IUPAC name is (E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide
PubChem CID170878040
Molecular FormulaC20H22BrN3O
Molecular Weight400.32 g/mol
Exact Mass399.09
IUPAC Name(E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(N2CCN(Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C20H22BrN3O/c21-19-14-18(8-6-17(19)7-9-20(22)25)24-12-10-23(11-13-24)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H2,22,25)/b9-7+
InChIKeyCLFBCEKWSWNMJS-VQHVLOKHSA-N
XLogP3.27
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[2-(4-benzylpiperazin-1-yl)phenyl]prop-2-enamide
CID 170876705
1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine
CID 113242044
(E)-3-(2-chloro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 170877760
1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone
CID 58566079
(E)-3-[3-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25207656
1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride
CID 170890640
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
4-(4-benzylpiperazin-1-yl)-2-fluorophenol
CID 46737218
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 25207493
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine
CID 70248909
3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160651

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide (CID 170878040) is (E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide is NC(=O)/C=C/c1ccc(N2CCN(Cc3ccccc3)CC2)cc1Br.
What is the InChIKey of (E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide?
The InChIKey is CLFBCEKWSWNMJS-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H22BrN3O/c21-19-14-18(8-6-17(19)7-9-20(22)25)24-12-10-23(11-13-24)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H2,22,25)/b9-7+.
What are the key properties of (E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide?
(E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide has a molecular weight of 400.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide is sourced from PubChem (CID 170878040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).