4-methyl-1,4-diazepan-5-one;dihydrochloride

C6H14Cl2N2O — CID 122156623

IUPAC4-methyl-1,4-diazepan-5-one;dihydrochloride
SMILESCN1CCNCCC1=O.Cl.Cl
InChIInChI=1S/C6H12N2O.2ClH/c1-8-5-4-7-3-2-6(8)9;;/h7H,2-5H2,1H3;2*1H
InChIKeySPLWEOYYFSUUKE-UHFFFAOYSA-N
MW201.10 g/mol
LogP0.28
Rot. Bonds

About 4-methyl-1,4-diazepan-5-one;dihydrochloride

4-methyl-1,4-diazepan-5-one;dihydrochloride (PubChem CID 122156623) has the molecular formula C6H14Cl2N2O and a molecular weight of 201.10 g/mol. Its IUPAC name is 4-methyl-1,4-diazepan-5-one;dihydrochloride.

Molecular Properties

Compound Name4-methyl-1,4-diazepan-5-one;dihydrochloride
PubChem CID122156623
Molecular FormulaC6H14Cl2N2O
Molecular Weight201.10 g/mol
Exact Mass200.05
IUPAC Name4-methyl-1,4-diazepan-5-one;dihydrochloride
SMILESCN1CCNCCC1=O.Cl.Cl
InChIInChI=1S/C6H12N2O.2ClH/c1-8-5-4-7-3-2-6(8)9;;/h7H,2-5H2,1H3;2*1H
InChIKeySPLWEOYYFSUUKE-UHFFFAOYSA-N
XLogP0.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.10
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-Acetylhomopiperazine
CID 4186202
1,4-Diazepan-5-one
CID 2737264
Hexahydro-7-methyl-5H-1,4-diazepin-5-one
CID 45117250
4-Methyl-1,4-diazepan-2-one
CID 12236517
1-(1,4-Diazepan-1-yl)-2-methylpropan-1-one
CID 16773383
1-(1,4-Diazepan-1-yl)propan-1-one
CID 16776172
4-Methyl-1,4-diazepan-5-one hydrochloride
CID 18506888
1-Methyl-1,4-diazepan-2-one
CID 18985347
1,4-Diazepan-5-one hydrochloride
CID 23090369
1-Acetyl-1,4-diazepan-5-one
CID 60707887
2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide dihydrochloride
CID 67246184
2,2-Dimethyl-1,4-diazepan-5-one
CID 84648780

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,4-diazepan-5-one;dihydrochloride?
The IUPAC name of 4-methyl-1,4-diazepan-5-one;dihydrochloride (CID 122156623) is 4-methyl-1,4-diazepan-5-one;dihydrochloride.
What is the SMILES notation for 4-methyl-1,4-diazepan-5-one;dihydrochloride?
The canonical SMILES for 4-methyl-1,4-diazepan-5-one;dihydrochloride is CN1CCNCCC1=O.Cl.Cl.
What is the InChIKey of 4-methyl-1,4-diazepan-5-one;dihydrochloride?
The InChIKey is SPLWEOYYFSUUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.2ClH/c1-8-5-4-7-3-2-6(8)9;;/h7H,2-5H2,1H3;2*1H.
What are the key properties of 4-methyl-1,4-diazepan-5-one;dihydrochloride?
4-methyl-1,4-diazepan-5-one;dihydrochloride has a molecular weight of 201.10 g/mol, XLogP of 0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,4-diazepan-5-one;dihydrochloride is sourced from PubChem (CID 122156623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).