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

C19H29ClN3O- — CID 53350851

IUPAC1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N1CCCCCC1.[Cl-]
InChIInChI=1S/C19H29N3O.ClH/c23-19(22-10-6-1-2-7-11-22)17-21-14-12-20(13-15-21)16-18-8-4-3-5-9-18;/h3-5,8-9H,1-2,6-7,10-17H2;1H/p-1
InChIKeyDVPHGVJJWGDUFU-UHFFFAOYSA-M
MW350.91 g/mol
LogP-0.79
Rot. Bonds4

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

1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride (PubChem CID 53350851) has the molecular formula C19H29ClN3O- and a molecular weight of 350.91 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
PubChem CID53350851
Molecular FormulaC19H29ClN3O-
Molecular Weight350.91 g/mol
Exact Mass350.20
IUPAC Name1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N1CCCCCC1.[Cl-]
InChIInChI=1S/C19H29N3O.ClH/c23-19(22-10-6-1-2-7-11-22)17-21-14-12-20(13-15-21)16-18-8-4-3-5-9-18;/h3-5,8-9H,1-2,6-7,10-17H2;1H/p-1
InChIKeyDVPHGVJJWGDUFU-UHFFFAOYSA-M
XLogP-0.79
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.91
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119414859
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
N-benzyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30636341
1-piperidin-1-yl-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9208442
2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 39487776
2-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30863583
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55437296
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78788101

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride?
The IUPAC name of 1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride (CID 53350851) is 1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride is O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCCCC1.[Cl-].
What is the InChIKey of 1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride?
The InChIKey is DVPHGVJJWGDUFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H29N3O.ClH/c23-19(22-10-6-1-2-7-11-22)17-21-14-12-20(13-15-21)16-18-8-4-3-5-9-18;/h3-5,8-9H,1-2,6-7,10-17H2;1H/p-1.
What are the key properties of 1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride?
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride has a molecular weight of 350.91 g/mol, XLogP of -0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride is sourced from PubChem (CID 53350851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).