(E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

C21H23BrN2O — CID 73330403

IUPAC(E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H23BrN2O/c1-17-2-4-19(5-3-17)16-23-12-14-24(15-13-23)21(25)11-8-18-6-9-20(22)10-7-18/h2-11H,12-16H2,1H3/b11-8+
InChIKeySIPOQHFVWFXQKF-DHZHZOJOSA-N
MW399.33 g/mol
LogP4.12
Rot. Bonds4

About (E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 73330403) has the molecular formula C21H23BrN2O and a molecular weight of 399.33 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID73330403
Molecular FormulaC21H23BrN2O
Molecular Weight399.33 g/mol
Exact Mass398.10
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H23BrN2O/c1-17-2-4-19(5-3-17)16-23-12-14-24(15-13-23)21(25)11-8-18-6-9-20(22)10-7-18/h2-11H,12-16H2,1H3/b11-8+
InChIKeySIPOQHFVWFXQKF-DHZHZOJOSA-N
XLogP4.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73169083
1-[4-(2-Bromo-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one
CID 742528
1-[4-(4-Bromobenzyl)piperazin-1-yl]-3-methylbutan-1-one
CID 773311
1-Benzyl-4-[3-(4-bromophenyl)acryloyl]piperazine
CID 1220338
(+)-1-(1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidin-1-yl)ethanone
CID 24739387
(E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
CID 73330413
4-Benzyl-1-(4-bromobenzoyl)piperidine
CID 984595
[4-(3-Bromo-benzoyl)-piperazin-1-yl]-(3-bromo-phenyl)-methanone
CID 237579
(4-Benzylpiperazin-1-yl)-[1-(4-bromobenzoyl)piperidin-4-yl]methanone
CID 1209997
3-(4-Benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one
CID 2117563
N~1~-[2-(4-Benzylpiperazino)-2-oxoethyl]-4-bromobenzamide
CID 2420336
2-[(4-bromophenyl)methyl-methylamino]-N-(3-phenylpropyl)acetamide
CID 2649393

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 73330403) is (E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SIPOQHFVWFXQKF-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H23BrN2O/c1-17-2-4-19(5-3-17)16-23-12-14-24(15-13-23)21(25)11-8-18-6-9-20(22)10-7-18/h2-11H,12-16H2,1H3/b11-8+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 399.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 73330403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).