4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one

C13H27N3O — CID 63905410

IUPAC4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one
SMILESCC(C)C(CN(C)C)NC1CCCNC(=O)C1
InChIInChI=1S/C13H27N3O/c1-10(2)12(9-16(3)4)15-11-6-5-7-14-13(17)8-11/h10-12,15H,5-9H2,1-4H3,(H,14,17)
InChIKeyZAUNIQNTPSZPRM-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.83
Rot. Bonds5

About 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one

4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one (PubChem CID 63905410) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one.

Molecular Properties

Compound Name4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one
PubChem CID63905410
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one
SMILESCC(C)C(CN(C)C)NC1CCCNC(=O)C1
InChIInChI=1S/C13H27N3O/c1-10(2)12(9-16(3)4)15-11-6-5-7-14-13(17)8-11/h10-12,15H,5-9H2,1-4H3,(H,14,17)
InChIKeyZAUNIQNTPSZPRM-UHFFFAOYSA-N
XLogP0.83
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one?
The IUPAC name of 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one (CID 63905410) is 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one.
What is the SMILES notation for 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one?
The canonical SMILES for 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one is CC(C)C(CN(C)C)NC1CCCNC(=O)C1.
What is the InChIKey of 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one?
The InChIKey is ZAUNIQNTPSZPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-10(2)12(9-16(3)4)15-11-6-5-7-14-13(17)8-11/h10-12,15H,5-9H2,1-4H3,(H,14,17).
What are the key properties of 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one?
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one has a molecular weight of 241.38 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]azepan-2-one is sourced from PubChem (CID 63905410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).