6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one

C11H22N2O — CID 83699633

IUPAC6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCNCC(C)(C)C1=O
InChIInChI=1S/C11H22N2O/c1-9(2)7-13-6-5-12-8-11(3,4)10(13)14/h9,12H,5-8H2,1-4H3
InChIKeyGXQYIGJEHONCQB-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.10
Rot. Bonds2

About 6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one

6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one (PubChem CID 83699633) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one
PubChem CID83699633
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCNCC(C)(C)C1=O
InChIInChI=1S/C11H22N2O/c1-9(2)7-13-6-5-12-8-11(3,4)10(13)14/h9,12H,5-8H2,1-4H3
InChIKeyGXQYIGJEHONCQB-UHFFFAOYSA-N
XLogP1.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one?
The IUPAC name of 6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one (CID 83699633) is 6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one.
What is the SMILES notation for 6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one?
The canonical SMILES for 6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one is CC(C)CN1CCNCC(C)(C)C1=O.
What is the InChIKey of 6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one?
The InChIKey is GXQYIGJEHONCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-9(2)7-13-6-5-12-8-11(3,4)10(13)14/h9,12H,5-8H2,1-4H3.
What are the key properties of 6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one?
6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one has a molecular weight of 198.31 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one is sourced from PubChem (CID 83699633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).