2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone

C19H29N3O — CID 109002010

IUPAC2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCCCCC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H29N3O/c23-19(17-20-10-6-1-2-7-11-20)22-14-12-21(13-15-22)16-18-8-4-3-5-9-18/h3-5,8-9H,1-2,6-7,10-17H2
InChIKeyAKLIISBFBRQFAO-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.21
Rot. Bonds4

About 2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone

2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone (PubChem CID 109002010) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
PubChem CID109002010
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCCCCC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H29N3O/c23-19(17-20-10-6-1-2-7-11-20)22-14-12-21(13-15-22)16-18-8-4-3-5-9-18/h3-5,8-9H,1-2,6-7,10-17H2
InChIKeyAKLIISBFBRQFAO-UHFFFAOYSA-N
XLogP2.21
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30863583
1-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109002007
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706
2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119414859
1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 37377595
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
1-benzylazepane
CID 10954328
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 39487776

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone (CID 109002010) is 2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone is O=C(CN1CCCCCC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone?
The InChIKey is AKLIISBFBRQFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c23-19(17-20-10-6-1-2-7-11-20)22-14-12-21(13-15-22)16-18-8-4-3-5-9-18/h3-5,8-9H,1-2,6-7,10-17H2.
What are the key properties of 2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone?
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone has a molecular weight of 315.46 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone is sourced from PubChem (CID 109002010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).