(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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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).