[3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone

C22H27BrN2O2 — CID 17175873

IUPAC[3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESCC(C)CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1Br
InChIInChI=1S/C22H27BrN2O2/c1-17(2)10-15-27-21-9-8-18(16-20(21)23)22(26)25-13-11-24(12-14-25)19-6-4-3-5-7-19/h3-9,16-17H,10-15H2,1-2H3
InChIKeyQGTQOENIJBILNJ-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.84
Rot. Bonds6

About [3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone

[3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 17175873) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is [3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID17175873
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name[3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESCC(C)CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1Br
InChIInChI=1S/C22H27BrN2O2/c1-17(2)10-15-27-21-9-8-18(16-20(21)23)22(26)25-13-11-24(12-14-25)19-6-4-3-5-7-19/h3-9,16-17H,10-15H2,1-2H3
InChIKeyQGTQOENIJBILNJ-UHFFFAOYSA-N
XLogP4.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone
CID 54793485
1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793738
(3-bromo-4-propan-2-yloxyphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 17175880
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
3-bromo-4-(3-methylbutoxy)-N-[4-(morpholine-4-carbonyl)phenyl]benzamide
CID 17194786
3-bromo-4-(3-methylbutoxy)-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 17339427
azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
CID 17351613
benzyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793286
(4-benzhydrylpiperazin-1-yl)-[3-bromo-4-(2-phenylethoxy)phenyl]methanone
CID 17072790
3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153
(4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone
CID 17174712

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone (CID 17175873) is [3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone is CC(C)CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1Br.
What is the InChIKey of [3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is QGTQOENIJBILNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2/c1-17(2)10-15-27-21-9-8-18(16-20(21)23)22(26)25-13-11-24(12-14-25)19-6-4-3-5-7-19/h3-9,16-17H,10-15H2,1-2H3.
What are the key properties of [3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone?
[3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 431.37 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 17175873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).