1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione

C14H26N2O2 — CID 64883585

IUPAC1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione
SMILESCCCCCCN1C(=O)C(C)(C)NC(=O)CC1C
InChIInChI=1S/C14H26N2O2/c1-5-6-7-8-9-16-11(2)10-12(17)15-14(3,4)13(16)18/h11H,5-10H2,1-4H3,(H,15,17)
InChIKeyAUGMMUPBHCHEFD-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.08
Rot. Bonds5

About 1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione

1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione (PubChem CID 64883585) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione
PubChem CID64883585
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione
SMILESCCCCCCN1C(=O)C(C)(C)NC(=O)CC1C
InChIInChI=1S/C14H26N2O2/c1-5-6-7-8-9-16-11(2)10-12(17)15-14(3,4)13(16)18/h11H,5-10H2,1-4H3,(H,15,17)
InChIKeyAUGMMUPBHCHEFD-UHFFFAOYSA-N
XLogP2.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione (CID 64883585) is 1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione is CCCCCCN1C(=O)C(C)(C)NC(=O)CC1C.
What is the InChIKey of 1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
The InChIKey is AUGMMUPBHCHEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-5-6-7-8-9-16-11(2)10-12(17)15-14(3,4)13(16)18/h11H,5-10H2,1-4H3,(H,15,17).
What are the key properties of 1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione has a molecular weight of 254.37 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).