2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone

C18H24BrN3O2 — CID 55440312

IUPAC2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2cccc(Br)c2)CC1)N1CCCCC1
InChIInChI=1S/C18H24BrN3O2/c19-16-6-4-5-15(13-16)18(24)22-11-9-20(10-12-22)14-17(23)21-7-2-1-3-8-21/h4-6,13H,1-3,7-12,14H2
InChIKeyXHVSTGRIJAQNDU-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.22
Rot. Bonds3

About 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 55440312) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID55440312
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2cccc(Br)c2)CC1)N1CCCCC1
InChIInChI=1S/C18H24BrN3O2/c19-16-6-4-5-15(13-16)18(24)22-11-9-20(10-12-22)14-17(23)21-7-2-1-3-8-21/h4-6,13H,1-3,7-12,14H2
InChIKeyXHVSTGRIJAQNDU-UHFFFAOYSA-N
XLogP2.22
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824100
1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545336
2-[4-(3-bromobenzoyl)piperazin-1-yl]-N-methylacetamide
CID 47110866
1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 55649667
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543785
1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one
CID 108568007
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776283
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-phenylethanone
CID 110364856
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzamide
CID 32693348
[4-(3-bromobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 52859810

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone (CID 55440312) is 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone is O=C(CN1CCN(C(=O)c2cccc(Br)c2)CC1)N1CCCCC1.
What is the InChIKey of 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is XHVSTGRIJAQNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c19-16-6-4-5-15(13-16)18(24)22-11-9-20(10-12-22)14-17(23)21-7-2-1-3-8-21/h4-6,13H,1-3,7-12,14H2.
What are the key properties of 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 394.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 55440312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).