1-(4-aminobutyl)azepane-2,7-dione

C10H18N2O2 — CID 43447535

IUPAC1-(4-aminobutyl)azepane-2,7-dione
SMILESNCCCCN1C(=O)CCCCC1=O
InChIInChI=1S/C10H18N2O2/c11-7-3-4-8-12-9(13)5-1-2-6-10(12)14/h1-8,11H2
InChIKeyLFEOJCTWCWRMML-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.65
Rot. Bonds4

About 1-(4-aminobutyl)azepane-2,7-dione

1-(4-aminobutyl)azepane-2,7-dione (PubChem CID 43447535) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-(4-aminobutyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(4-aminobutyl)azepane-2,7-dione
PubChem CID43447535
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name1-(4-aminobutyl)azepane-2,7-dione
SMILESNCCCCN1C(=O)CCCCC1=O
InChIInChI=1S/C10H18N2O2/c11-7-3-4-8-12-9(13)5-1-2-6-10(12)14/h1-8,11H2
InChIKeyLFEOJCTWCWRMML-UHFFFAOYSA-N
XLogP0.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)azepane-2,7-dione?
The IUPAC name of 1-(4-aminobutyl)azepane-2,7-dione (CID 43447535) is 1-(4-aminobutyl)azepane-2,7-dione.
What is the SMILES notation for 1-(4-aminobutyl)azepane-2,7-dione?
The canonical SMILES for 1-(4-aminobutyl)azepane-2,7-dione is NCCCCN1C(=O)CCCCC1=O.
What is the InChIKey of 1-(4-aminobutyl)azepane-2,7-dione?
The InChIKey is LFEOJCTWCWRMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c11-7-3-4-8-12-9(13)5-1-2-6-10(12)14/h1-8,11H2.
What are the key properties of 1-(4-aminobutyl)azepane-2,7-dione?
1-(4-aminobutyl)azepane-2,7-dione has a molecular weight of 198.27 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)azepane-2,7-dione is sourced from PubChem (CID 43447535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).