1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone

C17H25BrN2O3 — CID 58909974

IUPAC1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone
SMILESCOc1c(N2CCN(C(=O)CO)CC2)cc(Br)cc1C(C)(C)C
InChIInChI=1S/C17H25BrN2O3/c1-17(2,3)13-9-12(18)10-14(16(13)23-4)19-5-7-20(8-6-19)15(22)11-21/h9-10,21H,5-8,11H2,1-4H3
InChIKeyGTCIDJVMTHYDHH-UHFFFAOYSA-N
MW385.30 g/mol
LogP2.40
Rot. Bonds3

About 1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone

1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone (PubChem CID 58909974) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is 1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone
PubChem CID58909974
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Name1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone
SMILESCOc1c(N2CCN(C(=O)CO)CC2)cc(Br)cc1C(C)(C)C
InChIInChI=1S/C17H25BrN2O3/c1-17(2,3)13-9-12(18)10-14(16(13)23-4)19-5-7-20(8-6-19)15(22)11-21/h9-10,21H,5-8,11H2,1-4H3
InChIKeyGTCIDJVMTHYDHH-UHFFFAOYSA-N
XLogP2.40
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid
CID 117485194
1-(4-acetylpiperazin-1-yl)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 110769579
4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde
CID 110769578
N-[(5-bromo-3-tert-butyl-2-methoxyphenyl)methyl]hydroxylamine
CID 117465362
5-bromo-2-methoxy-3-methyl-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 17111779
1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone
CID 136545935
[3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid
CID 53216549
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 91049311
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502
2-(4-bromo-2-chlorophenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 2226885
2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone
CID 4670659
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone
CID 82291654

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone (CID 58909974) is 1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone is COc1c(N2CCN(C(=O)CO)CC2)cc(Br)cc1C(C)(C)C.
What is the InChIKey of 1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is GTCIDJVMTHYDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3/c1-17(2,3)13-9-12(18)10-14(16(13)23-4)19-5-7-20(8-6-19)15(22)11-21/h9-10,21H,5-8,11H2,1-4H3.
What are the key properties of 1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone?
1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 385.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 58909974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).