1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

C12H22N2O2 — CID 60699724

IUPAC1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C12H22N2O2/c1-11(15)14-6-3-5-13(7-8-14)10-12-4-2-9-16-12/h12H,2-10H2,1H3
InChIKeyKVKROGZXPKNZFJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.72
Rot. Bonds2

About 1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 60699724) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID60699724
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C12H22N2O2/c1-11(15)14-6-3-5-13(7-8-14)10-12-4-2-9-16-12/h12H,2-10H2,1H3
InChIKeyKVKROGZXPKNZFJ-UHFFFAOYSA-N
XLogP0.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 60699724) is 1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(CC2CCCO2)CC1.
What is the InChIKey of 1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is KVKROGZXPKNZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-11(15)14-6-3-5-13(7-8-14)10-12-4-2-9-16-12/h12H,2-10H2,1H3.
What are the key properties of 1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 226.32 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 60699724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).