3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one

C13H27N3O — CID 114085729

IUPAC3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one
SMILESCCCC(N)CC(=O)N1CCCN(C)CC1C
InChIInChI=1S/C13H27N3O/c1-4-6-12(14)9-13(17)16-8-5-7-15(3)10-11(16)2/h11-12H,4-10,14H2,1-3H3
InChIKeyWFTAVGACEMUVNL-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.06
Rot. Bonds4

About 3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one

3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one (PubChem CID 114085729) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one.

Molecular Properties

Compound Name3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one
PubChem CID114085729
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one
SMILESCCCC(N)CC(=O)N1CCCN(C)CC1C
InChIInChI=1S/C13H27N3O/c1-4-6-12(14)9-13(17)16-8-5-7-15(3)10-11(16)2/h11-12H,4-10,14H2,1-3H3
InChIKeyWFTAVGACEMUVNL-UHFFFAOYSA-N
XLogP1.06
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminohexanoyl)-3-methylpiperidine-2-carboxylic acid
CID 107068723
(2R)-2-amino-1-(2,4-dimethylpiperazin-1-yl)pentan-1-one
CID 103814592
(2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one
CID 114085704
(1-aminocyclohexyl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
CID 114085692
1-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(ethylamino)-2-methylpropan-1-one
CID 114085707
3-amino-4-(2,4-dimethylpiperazin-1-yl)-4-oxobutanamide
CID 103827811
2-amino-1-(2,4-dimethylpiperazin-1-yl)propan-1-one
CID 103814595
(2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
CID 103833366
1-(2,4-dimethylpiperazin-1-yl)-2-(ethylamino)ethanone
CID 103814597
3-amino-1-(3-methoxypyrrolidin-1-yl)hexan-1-one
CID 103532931
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
3-amino-1-cyclopentylhexan-1-one
CID 116607728

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one?
The IUPAC name of 3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one (CID 114085729) is 3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one.
What is the SMILES notation for 3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one?
The canonical SMILES for 3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one is CCCC(N)CC(=O)N1CCCN(C)CC1C.
What is the InChIKey of 3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one?
The InChIKey is WFTAVGACEMUVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-4-6-12(14)9-13(17)16-8-5-7-15(3)10-11(16)2/h11-12H,4-10,14H2,1-3H3.
What are the key properties of 3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one?
3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one has a molecular weight of 241.38 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one is sourced from PubChem (CID 114085729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).