4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride

C18H26ClN3O2 — CID 154903014

IUPAC4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride
SMILESCl.O=C1CN(C(=O)C2CCCNCC2)CCN1Cc1ccccc1
InChIInChI=1S/C18H25N3O2.ClH/c22-17-14-21(18(23)16-7-4-9-19-10-8-16)12-11-20(17)13-15-5-2-1-3-6-15;/h1-3,5-6,16,19H,4,7-14H2;1H
InChIKeyWEKGVTSXYNVWJX-UHFFFAOYSA-N
MW351.88 g/mol
LogP1.67
Rot. Bonds3

About 4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride

4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride (PubChem CID 154903014) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride
PubChem CID154903014
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride
SMILESCl.O=C1CN(C(=O)C2CCCNCC2)CCN1Cc1ccccc1
InChIInChI=1S/C18H25N3O2.ClH/c22-17-14-21(18(23)16-7-4-9-19-10-8-16)12-11-20(17)13-15-5-2-1-3-6-15;/h1-3,5-6,16,19H,4,7-14H2;1H
InChIKeyWEKGVTSXYNVWJX-UHFFFAOYSA-N
XLogP1.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one
CID 118794851
4-benzyl-3-oxopiperazine-1-carboxylic acid
CID 68915236
1-[(4-chlorophenyl)methyl]-4-(pyrrolidine-2-carbonyl)piperazin-2-one
CID 119330488
1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid
CID 163340386
(1-benzylpiperidin-3-yl)-piperazin-1-ylmethanone
CID 119915515
azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 154910466
1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one
CID 100618880
1-benzyl-3-piperidin-4-ylazepan-2-one
CID 110252435
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95990981
[4-(2-chlorophenyl)piperazin-1-yl]-piperidin-4-ylmethanone;dihydrochloride
CID 119827691
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride?
The IUPAC name of 4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride (CID 154903014) is 4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride.
What is the SMILES notation for 4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride?
The canonical SMILES for 4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride is Cl.O=C1CN(C(=O)C2CCCNCC2)CCN1Cc1ccccc1.
What is the InChIKey of 4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride?
The InChIKey is WEKGVTSXYNVWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2.ClH/c22-17-14-21(18(23)16-7-4-9-19-10-8-16)12-11-20(17)13-15-5-2-1-3-6-15;/h1-3,5-6,16,19H,4,7-14H2;1H.
What are the key properties of 4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride?
4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride has a molecular weight of 351.88 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride is sourced from PubChem (CID 154903014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).