6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one

C13H24N2O2 — CID 55003112

IUPAC6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one
SMILESCC(=O)CCCCN1CCCN(C(C)=O)CC1
InChIInChI=1S/C13H24N2O2/c1-12(16)6-3-4-7-14-8-5-9-15(11-10-14)13(2)17/h3-11H2,1-2H3
InChIKeyFOCKHXAWRMAXJS-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.30
Rot. Bonds5

About 6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one

6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one (PubChem CID 55003112) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one.

Molecular Properties

Compound Name6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one
PubChem CID55003112
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one
SMILESCC(=O)CCCCN1CCCN(C(C)=O)CC1
InChIInChI=1S/C13H24N2O2/c1-12(16)6-3-4-7-14-8-5-9-15(11-10-14)13(2)17/h3-11H2,1-2H3
InChIKeyFOCKHXAWRMAXJS-UHFFFAOYSA-N
XLogP1.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone
CID 105343708
6-(4-ethylpiperazin-1-yl)hexan-2-one
CID 43792758
methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate
CID 60699890
ethyl 4-(5-oxohexyl)piperazine-1-carboxylate
CID 107877302
4-(4-acetylpiperazin-1-yl)butanoic acid
CID 20992242
4-(4-acetylpiperazin-1-yl)butanoyl chloride
CID 39255372
1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone
CID 79316912
8-(1,4-diazepan-1-yl)octan-2-one
CID 18958812
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
4-(4-methyl-1,4-diazepan-1-yl)butan-2-one
CID 28830199
1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one
CID 55004274
4-(4-acetylpiperazin-1-yl)butanethioamide
CID 24700662

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one?
The IUPAC name of 6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one (CID 55003112) is 6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one.
What is the SMILES notation for 6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one?
The canonical SMILES for 6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one is CC(=O)CCCCN1CCCN(C(C)=O)CC1.
What is the InChIKey of 6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one?
The InChIKey is FOCKHXAWRMAXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-12(16)6-3-4-7-14-8-5-9-15(11-10-14)13(2)17/h3-11H2,1-2H3.
What are the key properties of 6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one?
6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one has a molecular weight of 240.35 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one is sourced from PubChem (CID 55003112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).