1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one

C12H22N2O3 — CID 102847813

IUPAC1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)COC(C)(C)C)CC1=O
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-9-11(16)14-7-5-6-13(4)10(15)8-14/h5-9H2,1-4H3
InChIKeyJFADMHNWSNORHJ-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.49
Rot. Bonds2

About 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one

1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one (PubChem CID 102847813) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one
PubChem CID102847813
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)COC(C)(C)C)CC1=O
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-9-11(16)14-7-5-6-13(4)10(15)8-14/h5-9H2,1-4H3
InChIKeyJFADMHNWSNORHJ-UHFFFAOYSA-N
XLogP0.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one?
The IUPAC name of 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one (CID 102847813) is 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one is CN1CCCN(C(=O)COC(C)(C)C)CC1=O.
What is the InChIKey of 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one?
The InChIKey is JFADMHNWSNORHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,3)17-9-11(16)14-7-5-6-13(4)10(15)8-14/h5-9H2,1-4H3.
What are the key properties of 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one?
1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one has a molecular weight of 242.32 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 102847813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).