8-(1,4-diazepan-1-yl)octan-2-one

C13H26N2O — CID 18958812

IUPAC8-(1,4-diazepan-1-yl)octan-2-one
SMILESCC(=O)CCCCCCN1CCCNCC1
InChIInChI=1S/C13H26N2O/c1-13(16)7-4-2-3-5-10-15-11-6-8-14-9-12-15/h14H,2-12H2,1H3
InChIKeyQFSLBSCCCSRFGX-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.82
Rot. Bonds7

About 8-(1,4-diazepan-1-yl)octan-2-one

8-(1,4-diazepan-1-yl)octan-2-one (PubChem CID 18958812) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 8-(1,4-diazepan-1-yl)octan-2-one.

Molecular Properties

Compound Name8-(1,4-diazepan-1-yl)octan-2-one
PubChem CID18958812
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name8-(1,4-diazepan-1-yl)octan-2-one
SMILESCC(=O)CCCCCCN1CCCNCC1
InChIInChI=1S/C13H26N2O/c1-13(16)7-4-2-3-5-10-15-11-6-8-14-9-12-15/h14H,2-12H2,1H3
InChIKeyQFSLBSCCCSRFGX-UHFFFAOYSA-N
XLogP1.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
6-piperazin-1-ylhexanoic acid
CID 54010280
1-(3-methylsulfinylpropyl)-1,4-diazepane
CID 84672724
1-heptyl-1,4,8,11-tetrazacyclotetradecane
CID 101356970
N-[2-(1,4-diazepan-1-yl)ethyl]acetamide
CID 43162540
1-butyl-1,4-diazepane;ethane
CID 168976024
4-(1,4-diazepan-1-yl)butan-1-amine
CID 64981149
1-piperazin-1-yl-4-piperidin-1-ylbutan-1-one
CID 39255742
6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one
CID 55003112
ethyl 7-piperazin-1-ylheptanoate
CID 21477471
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
3-(1,4-diazepan-1-yl)-N-ethylpropanamide
CID 62324150

Frequently Asked Questions

What is the IUPAC name of 8-(1,4-diazepan-1-yl)octan-2-one?
The IUPAC name of 8-(1,4-diazepan-1-yl)octan-2-one (CID 18958812) is 8-(1,4-diazepan-1-yl)octan-2-one.
What is the SMILES notation for 8-(1,4-diazepan-1-yl)octan-2-one?
The canonical SMILES for 8-(1,4-diazepan-1-yl)octan-2-one is CC(=O)CCCCCCN1CCCNCC1.
What is the InChIKey of 8-(1,4-diazepan-1-yl)octan-2-one?
The InChIKey is QFSLBSCCCSRFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-13(16)7-4-2-3-5-10-15-11-6-8-14-9-12-15/h14H,2-12H2,1H3.
What are the key properties of 8-(1,4-diazepan-1-yl)octan-2-one?
8-(1,4-diazepan-1-yl)octan-2-one has a molecular weight of 226.36 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-diazepan-1-yl)octan-2-one is sourced from PubChem (CID 18958812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).