3-[bis(2-hydroxyethyl)amino]azepan-2-one

C10H20N2O3 — CID 62021702

IUPAC3-[bis(2-hydroxyethyl)amino]azepan-2-one
SMILESO=C1NCCCCC1N(CCO)CCO
InChIInChI=1S/C10H20N2O3/c13-7-5-12(6-8-14)9-3-1-2-4-11-10(9)15/h9,13-14H,1-8H2,(H,11,15)
InChIKeyNPOBLHSEVMIJIY-UHFFFAOYSA-N
MW216.28 g/mol
LogP-1.06
Rot. Bonds5

About 3-[bis(2-hydroxyethyl)amino]azepan-2-one

3-[bis(2-hydroxyethyl)amino]azepan-2-one (PubChem CID 62021702) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)amino]azepan-2-one
PubChem CID62021702
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name3-[bis(2-hydroxyethyl)amino]azepan-2-one
SMILESO=C1NCCCCC1N(CCO)CCO
InChIInChI=1S/C10H20N2O3/c13-7-5-12(6-8-14)9-3-1-2-4-11-10(9)15/h9,13-14H,1-8H2,(H,11,15)
InChIKeyNPOBLHSEVMIJIY-UHFFFAOYSA-N
XLogP-1.06
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)amino]azepan-2-one?
The IUPAC name of 3-[bis(2-hydroxyethyl)amino]azepan-2-one (CID 62021702) is 3-[bis(2-hydroxyethyl)amino]azepan-2-one.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)amino]azepan-2-one?
The canonical SMILES for 3-[bis(2-hydroxyethyl)amino]azepan-2-one is O=C1NCCCCC1N(CCO)CCO.
What is the InChIKey of 3-[bis(2-hydroxyethyl)amino]azepan-2-one?
The InChIKey is NPOBLHSEVMIJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c13-7-5-12(6-8-14)9-3-1-2-4-11-10(9)15/h9,13-14H,1-8H2,(H,11,15).
What are the key properties of 3-[bis(2-hydroxyethyl)amino]azepan-2-one?
3-[bis(2-hydroxyethyl)amino]azepan-2-one has a molecular weight of 216.28 g/mol, XLogP of -1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)amino]azepan-2-one is sourced from PubChem (CID 62021702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).