1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one

C12H24N2O — CID 90140973

IUPAC1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one
SMILESCN1CCN(CCC(C)(C)C)CCC1=O
InChIInChI=1S/C12H24N2O/c1-12(2,3)6-8-14-7-5-11(15)13(4)9-10-14/h5-10H2,1-4H3
InChIKeyVCPYYRXBJFWFQQ-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.59
Rot. Bonds2

About 1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one

1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one (PubChem CID 90140973) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one
PubChem CID90140973
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one
SMILESCN1CCN(CCC(C)(C)C)CCC1=O
InChIInChI=1S/C12H24N2O/c1-12(2,3)6-8-14-7-5-11(15)13(4)9-10-14/h5-10H2,1-4H3
InChIKeyVCPYYRXBJFWFQQ-UHFFFAOYSA-N
XLogP1.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one (CID 90140973) is 1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one is CN1CCN(CCC(C)(C)C)CCC1=O.
What is the InChIKey of 1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one?
The InChIKey is VCPYYRXBJFWFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-12(2,3)6-8-14-7-5-11(15)13(4)9-10-14/h5-10H2,1-4H3.
What are the key properties of 1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one?
1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one has a molecular weight of 212.34 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-4-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 90140973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).