1-(1,4-diazepan-1-yl)ethanone

C7H14N2O — CID 4186202

IUPAC1-(1,4-diazepan-1-yl)ethanone
SMILESCC(=O)N1CCCNCC1
InChIInChI=1S/C7H14N2O/c1-7(10)9-5-2-3-8-4-6-9/h8H,2-6H2,1H3
InChIKeyTWJPZMYNUBAUGA-UHFFFAOYSA-N
MW142.20 g/mol
LogP-0.17
Rot. Bonds

About 1-(1,4-diazepan-1-yl)ethanone

1-(1,4-diazepan-1-yl)ethanone (PubChem CID 4186202) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)ethanone
PubChem CID4186202
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name1-(1,4-diazepan-1-yl)ethanone
SMILESCC(=O)N1CCCNCC1
InChIInChI=1S/C7H14N2O/c1-7(10)9-5-2-3-8-4-6-9/h8H,2-6H2,1H3
InChIKeyTWJPZMYNUBAUGA-UHFFFAOYSA-N
XLogP-0.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)ethanone (CID 4186202) is 1-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)ethanone is CC(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)ethanone?
The InChIKey is TWJPZMYNUBAUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O/c1-7(10)9-5-2-3-8-4-6-9/h8H,2-6H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)ethanone?
1-(1,4-diazepan-1-yl)ethanone has a molecular weight of 142.20 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 4186202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).