1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one

C12H22N2O2 — CID 91313143

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCCN(C(C)=O)CC1
InChIInChI=1S/C12H22N2O2/c1-4-10(2)12(16)14-7-5-6-13(8-9-14)11(3)15/h10H,4-9H2,1-3H3
InChIKeyGDBKOIIEVSZHNZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.11
Rot. Bonds2

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one

1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one (PubChem CID 91313143) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one
PubChem CID91313143
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCCN(C(C)=O)CC1
InChIInChI=1S/C12H22N2O2/c1-4-10(2)12(16)14-7-5-6-13(8-9-14)11(3)15/h10H,4-9H2,1-3H3
InChIKeyGDBKOIIEVSZHNZ-UHFFFAOYSA-N
XLogP1.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one (CID 91313143) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one is CCC(C)C(=O)N1CCCN(C(C)=O)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one?
The InChIKey is GDBKOIIEVSZHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-4-10(2)12(16)14-7-5-6-13(8-9-14)11(3)15/h10H,4-9H2,1-3H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one?
1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one has a molecular weight of 226.32 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-methylbutan-1-one is sourced from PubChem (CID 91313143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).