4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one

C13H26N2O — CID 62624586

IUPAC4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one
SMILESCN1CCCN(CCC(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H26N2O/c1-13(2,3)12(16)6-9-15-8-5-7-14(4)10-11-15/h5-11H2,1-4H3
InChIKeyGFPUZYUPTSUMMM-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.63
Rot. Bonds3

About 4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one

4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one (PubChem CID 62624586) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one
PubChem CID62624586
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one
SMILESCN1CCCN(CCC(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H26N2O/c1-13(2,3)12(16)6-9-15-8-5-7-14(4)10-11-15/h5-11H2,1-4H3
InChIKeyGFPUZYUPTSUMMM-UHFFFAOYSA-N
XLogP1.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methyl-1,4-diazepan-1-yl)butan-2-one
CID 28830199
1-(4-ethylpiperazin-1-yl)-4,4-dimethylpentan-3-one
CID 62625465
1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one
CID 103578357
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one
CID 62968608
4,4-dimethyl-1-thiomorpholin-4-ylpentan-3-one
CID 62624932
4-(4-methyl-1,4-diazepan-1-yl)butanamide
CID 175411586
1-(4-but-1-en-2-ylpiperazin-1-yl)-4,4-dimethylpentan-3-one
CID 118358850
3-(4-methyl-1,4-diazepan-1-yl)propanethioamide
CID 28745025
3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate
CID 58208526
1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane
CID 18541096
3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62611633

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one?
The IUPAC name of 4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one (CID 62624586) is 4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one is CN1CCCN(CCC(=O)C(C)(C)C)CC1.
What is the InChIKey of 4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one?
The InChIKey is GFPUZYUPTSUMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-13(2,3)12(16)6-9-15-8-5-7-14(4)10-11-15/h5-11H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one?
4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one has a molecular weight of 226.36 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one is sourced from PubChem (CID 62624586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).