3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one

C12H22N2O2 — CID 107223629

IUPAC3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one
SMILESO=C1CCC(N2CCCN(CCO)CC2)C1
InChIInChI=1S/C12H22N2O2/c15-9-8-13-4-1-5-14(7-6-13)11-2-3-12(16)10-11/h11,15H,1-10H2
InChIKeyWQILXYGDOACXDV-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.11
Rot. Bonds3

About 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one

3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one (PubChem CID 107223629) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one
PubChem CID107223629
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one
SMILESO=C1CCC(N2CCCN(CCO)CC2)C1
InChIInChI=1S/C12H22N2O2/c15-9-8-13-4-1-5-14(7-6-13)11-2-3-12(16)10-11/h11,15H,1-10H2
InChIKeyWQILXYGDOACXDV-UHFFFAOYSA-N
XLogP0.11
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one?
The IUPAC name of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one (CID 107223629) is 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one?
The canonical SMILES for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one is O=C1CCC(N2CCCN(CCO)CC2)C1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one?
The InChIKey is WQILXYGDOACXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c15-9-8-13-4-1-5-14(7-6-13)11-2-3-12(16)10-11/h11,15H,1-10H2.
What are the key properties of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one?
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one is sourced from PubChem (CID 107223629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).