(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone

C16H23BrN2O2 — CID 62778016

IUPAC(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-4-12(2)18-7-9-19(10-8-18)16(20)13-5-6-15(21-3)14(17)11-13/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyHOAJXXAWSWGVLR-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.01
Rot. Bonds4

About (3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone

(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone (PubChem CID 62778016) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
PubChem CID62778016
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-4-12(2)18-7-9-19(10-8-18)16(20)13-5-6-15(21-3)14(17)11-13/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyHOAJXXAWSWGVLR-UHFFFAOYSA-N
XLogP3.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110799749
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60682587
(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107728492
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46522257
(3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone
CID 62078417
(4-butan-2-ylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 55116787
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
(3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62773614
(4-butan-2-ylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 113072939
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone (CID 62778016) is (3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone is CCC(C)N1CCN(C(=O)c2ccc(OC)c(Br)c2)CC1.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The InChIKey is HOAJXXAWSWGVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-4-12(2)18-7-9-19(10-8-18)16(20)13-5-6-15(21-3)14(17)11-13/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone has a molecular weight of 355.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62778016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).