3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride

C19H27BrClN3O2 — CID 110283633

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride
SMILESCl.O=C(CC1NCCN(Cc2cccc(Br)c2)C1=O)N1CCCCCC1
InChIInChI=1S/C19H26BrN3O2.ClH/c20-16-7-5-6-15(12-16)14-23-11-8-21-17(19(23)25)13-18(24)22-9-3-1-2-4-10-22;/h5-7,12,17,21H,1-4,8-11,13-14H2;1H
InChIKeyVJBFSXRATZQETP-UHFFFAOYSA-N
MW444.80 g/mol
LogP2.96
Rot. Bonds4

About 3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride

3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride (PubChem CID 110283633) has the molecular formula C19H27BrClN3O2 and a molecular weight of 444.80 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride
PubChem CID110283633
Molecular FormulaC19H27BrClN3O2
Molecular Weight444.80 g/mol
Exact Mass443.10
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride
SMILESCl.O=C(CC1NCCN(Cc2cccc(Br)c2)C1=O)N1CCCCCC1
InChIInChI=1S/C19H26BrN3O2.ClH/c20-16-7-5-6-15(12-16)14-23-11-8-21-17(19(23)25)13-18(24)22-9-3-1-2-4-10-22;/h5-7,12,17,21H,1-4,8-11,13-14H2;1H
InChIKeyVJBFSXRATZQETP-UHFFFAOYSA-N
XLogP2.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.80
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one
CID 110283147
2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 110283654
1-[(3,5-difluorophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperazin-2-one
CID 110283912
1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperazin-2-one
CID 110283814
1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one;hydrochloride
CID 110283805
2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride
CID 110283661
1-benzyl-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one;hydrochloride
CID 110283156
3-[2-(azepan-1-yl)-2-oxoethyl]-1-(cyclobutylmethyl)piperazin-2-one
CID 110283438
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-propylpiperazin-2-one
CID 110282733
1-methyl-3-(2-oxo-2-piperidin-1-ylethyl)piperazin-2-one;hydrochloride
CID 110282452
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 55169367
2-(4-benzyl-3-oxopiperazin-2-yl)acetamide;hydrochloride
CID 110283164

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride (CID 110283633) is 3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride is Cl.O=C(CC1NCCN(Cc2cccc(Br)c2)C1=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride?
The InChIKey is VJBFSXRATZQETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O2.ClH/c20-16-7-5-6-15(12-16)14-23-11-8-21-17(19(23)25)13-18(24)22-9-3-1-2-4-10-22;/h5-7,12,17,21H,1-4,8-11,13-14H2;1H.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride?
3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride has a molecular weight of 444.80 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride is sourced from PubChem (CID 110283633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).