3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione

C13H24N2O2 — CID 64882028

IUPAC3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
SMILESCCCC(C)CN1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C13H24N2O2/c1-5-6-10(2)9-15-8-7-11(16)14-13(3,4)12(15)17/h10H,5-9H2,1-4H3,(H,14,16)
InChIKeyWPZZIKARLRJKIU-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.55
Rot. Bonds4

About 3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione

3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione (PubChem CID 64882028) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
PubChem CID64882028
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
SMILESCCCC(C)CN1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C13H24N2O2/c1-5-6-10(2)9-15-8-7-11(16)14-13(3,4)12(15)17/h10H,5-9H2,1-4H3,(H,14,16)
InChIKeyWPZZIKARLRJKIU-UHFFFAOYSA-N
XLogP1.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione (CID 64882028) is 3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione is CCCC(C)CN1CCC(=O)NC(C)(C)C1=O.
What is the InChIKey of 3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione?
The InChIKey is WPZZIKARLRJKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-5-6-10(2)9-15-8-7-11(16)14-13(3,4)12(15)17/h10H,5-9H2,1-4H3,(H,14,16).
What are the key properties of 3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione?
3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione has a molecular weight of 240.35 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).