4-(4-methyl-1,4-diazepan-1-yl)butan-2-one

C10H20N2O — CID 28830199

IUPAC4-(4-methyl-1,4-diazepan-1-yl)butan-2-one
SMILESCC(=O)CCN1CCCN(C)CC1
InChIInChI=1S/C10H20N2O/c1-10(13)4-7-12-6-3-5-11(2)8-9-12/h3-9H2,1-2H3
InChIKeyCHAUAKJWAKCHMD-UHFFFAOYSA-N
MW184.28 g/mol
LogP0.60
Rot. Bonds3

About 4-(4-methyl-1,4-diazepan-1-yl)butan-2-one

4-(4-methyl-1,4-diazepan-1-yl)butan-2-one (PubChem CID 28830199) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 4-(4-methyl-1,4-diazepan-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(4-methyl-1,4-diazepan-1-yl)butan-2-one
PubChem CID28830199
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name4-(4-methyl-1,4-diazepan-1-yl)butan-2-one
SMILESCC(=O)CCN1CCCN(C)CC1
InChIInChI=1S/C10H20N2O/c1-10(13)4-7-12-6-3-5-11(2)8-9-12/h3-9H2,1-2H3
InChIKeyCHAUAKJWAKCHMD-UHFFFAOYSA-N
XLogP0.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one
CID 62624586
4-(4-methyl-1,4-diazepan-1-yl)butanamide
CID 175411586
4-(4-ethylpiperazin-1-yl)butan-2-one
CID 20802873
3-(4-methyl-1,4-diazepan-1-yl)propanethioamide
CID 28745025
3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62611633
4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-2-one
CID 58171906
6-(4-methyl-1,4-diazepan-1-yl)hexan-1-ol
CID 107704779
6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one
CID 55003112
copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate
CID 71677141
4-(8-azaspiro[4.5]decan-8-yl)butan-2-one
CID 63158919
4-(4-hydroxy-4-methylazepan-1-yl)butan-2-one
CID 107405316

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)butan-2-one?
The IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)butan-2-one (CID 28830199) is 4-(4-methyl-1,4-diazepan-1-yl)butan-2-one.
What is the SMILES notation for 4-(4-methyl-1,4-diazepan-1-yl)butan-2-one?
The canonical SMILES for 4-(4-methyl-1,4-diazepan-1-yl)butan-2-one is CC(=O)CCN1CCCN(C)CC1.
What is the InChIKey of 4-(4-methyl-1,4-diazepan-1-yl)butan-2-one?
The InChIKey is CHAUAKJWAKCHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O/c1-10(13)4-7-12-6-3-5-11(2)8-9-12/h3-9H2,1-2H3.
What are the key properties of 4-(4-methyl-1,4-diazepan-1-yl)butan-2-one?
4-(4-methyl-1,4-diazepan-1-yl)butan-2-one has a molecular weight of 184.28 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,4-diazepan-1-yl)butan-2-one is sourced from PubChem (CID 28830199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).