1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one

C13H26N2O — CID 119418751

IUPAC1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
SMILESCC(C)(C)CCCC(=O)N1CCCNCC1
InChIInChI=1S/C13H26N2O/c1-13(2,3)7-4-6-12(16)15-10-5-8-14-9-11-15/h14H,4-11H2,1-3H3
InChIKeyPUBCVLUOLJQTGU-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.02
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one

1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one (PubChem CID 119418751) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
PubChem CID119418751
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
SMILESCC(C)(C)CCCC(=O)N1CCCNCC1
InChIInChI=1S/C13H26N2O/c1-13(2,3)7-4-6-12(16)15-10-5-8-14-9-11-15/h14H,4-11H2,1-3H3
InChIKeyPUBCVLUOLJQTGU-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
1-(1,4-diazepan-1-yl)-5-hydroxypentan-1-one
CID 79199915
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one
CID 60842229
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride
CID 119416641
5-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 82848388
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
(3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one
CID 93256894
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide
CID 119416513
5-hydroxy-5-methyl-1-pyrrolidin-1-ylhexan-1-one
CID 170029920
2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 66230148
1-piperazin-1-ylpentadecan-1-one
CID 126705881

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one (CID 119418751) is 1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one is CC(C)(C)CCCC(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one?
The InChIKey is PUBCVLUOLJQTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-13(2,3)7-4-6-12(16)15-10-5-8-14-9-11-15/h14H,4-11H2,1-3H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one?
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one has a molecular weight of 226.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 119418751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).