1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one

C14H29N3O — CID 123771408

IUPAC1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one
SMILESCC(C)(N)CC(N1CCCCCC1=O)C(C)(C)N
InChIInChI=1S/C14H29N3O/c1-13(2,15)10-11(14(3,4)16)17-9-7-5-6-8-12(17)18/h11H,5-10,15-16H2,1-4H3
InChIKeyFYLQXTPKHXRIDI-UHFFFAOYSA-N
MW255.41 g/mol
LogP1.62
Rot. Bonds4

About 1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one

1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one (PubChem CID 123771408) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one.

Molecular Properties

Compound Name1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one
PubChem CID123771408
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one
SMILESCC(C)(N)CC(N1CCCCCC1=O)C(C)(C)N
InChIInChI=1S/C14H29N3O/c1-13(2,15)10-11(14(3,4)16)17-9-7-5-6-8-12(17)18/h11H,5-10,15-16H2,1-4H3
InChIKeyFYLQXTPKHXRIDI-UHFFFAOYSA-N
XLogP1.62
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one?
The IUPAC name of 1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one (CID 123771408) is 1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one.
What is the SMILES notation for 1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one?
The canonical SMILES for 1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one is CC(C)(N)CC(N1CCCCCC1=O)C(C)(C)N.
What is the InChIKey of 1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one?
The InChIKey is FYLQXTPKHXRIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-13(2,15)10-11(14(3,4)16)17-9-7-5-6-8-12(17)18/h11H,5-10,15-16H2,1-4H3.
What are the key properties of 1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one?
1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one has a molecular weight of 255.41 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diamino-2,5-dimethylhexan-3-yl)azepan-2-one is sourced from PubChem (CID 123771408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).