(E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one

C21H23BrN2O2 — CID 37332937

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N1CCN(C)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23BrN2O2/c1-23-12-13-24(19(15-23)16-6-4-3-5-7-16)21(25)11-8-17-14-18(22)9-10-20(17)26-2/h3-11,14,19H,12-13,15H2,1-2H3/b11-8+/t19-/m0/s1
InChIKeyNHXAWUJWNSRJRI-BLRBJFNZSA-N
MW415.33 g/mol
LogP3.99
Rot. Bonds4

About (E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 37332937) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one
PubChem CID37332937
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N1CCN(C)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23BrN2O2/c1-23-12-13-24(19(15-23)16-6-4-3-5-7-16)21(25)11-8-17-14-18(22)9-10-20(17)26-2/h3-11,14,19H,12-13,15H2,1-2H3/b11-8+/t19-/m0/s1
InChIKeyNHXAWUJWNSRJRI-BLRBJFNZSA-N
XLogP3.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 55875127
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 42922875
(E)-3-(5-bromo-2-methoxyphenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42907656
(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 46533915
1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76981930
(Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 98542686
3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one
CID 44757959
(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 42931939
(5-bromo-2-hydroxyphenyl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 112802623
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 51682318
(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126786570

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one (CID 37332937) is (E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one is COc1ccc(Br)cc1/C=C/C(=O)N1CCN(C)C[C@H]1c1ccccc1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is NHXAWUJWNSRJRI-BLRBJFNZSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-23-12-13-24(19(15-23)16-6-4-3-5-7-16)21(25)11-8-17-14-18(22)9-10-20(17)26-2/h3-11,14,19H,12-13,15H2,1-2H3/b11-8+/t19-/m0/s1.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 415.33 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 37332937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).