1-tert-butyl-4-methyl-1,4-diazepan-5-one

C10H20N2O — CID 21132178

IUPAC1-tert-butyl-4-methyl-1,4-diazepan-5-one
SMILESCN1CCN(C(C)(C)C)CCC1=O
InChIInChI=1S/C10H20N2O/c1-10(2,3)12-6-5-9(13)11(4)7-8-12/h5-8H2,1-4H3
InChIKeyYDRJEGROYUINSK-UHFFFAOYSA-N
MW184.28 g/mol
LogP0.95
Rot. Bonds

About 1-tert-butyl-4-methyl-1,4-diazepan-5-one

1-tert-butyl-4-methyl-1,4-diazepan-5-one (PubChem CID 21132178) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-tert-butyl-4-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-tert-butyl-4-methyl-1,4-diazepan-5-one
PubChem CID21132178
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name1-tert-butyl-4-methyl-1,4-diazepan-5-one
SMILESCN1CCN(C(C)(C)C)CCC1=O
InChIInChI=1S/C10H20N2O/c1-10(2,3)12-6-5-9(13)11(4)7-8-12/h5-8H2,1-4H3
InChIKeyYDRJEGROYUINSK-UHFFFAOYSA-N
XLogP0.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-tert-butyl-4-methyl-1,4-diazepan-5-one (CID 21132178) is 1-tert-butyl-4-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-tert-butyl-4-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-tert-butyl-4-methyl-1,4-diazepan-5-one is CN1CCN(C(C)(C)C)CCC1=O.
What is the InChIKey of 1-tert-butyl-4-methyl-1,4-diazepan-5-one?
The InChIKey is YDRJEGROYUINSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O/c1-10(2,3)12-6-5-9(13)11(4)7-8-12/h5-8H2,1-4H3.
What are the key properties of 1-tert-butyl-4-methyl-1,4-diazepan-5-one?
1-tert-butyl-4-methyl-1,4-diazepan-5-one has a molecular weight of 184.28 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 21132178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).