4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one

C8H16N2O2 — CID 19841685

IUPAC4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one
SMILESCC1CCNC(=O)CN1CCO
InChIInChI=1S/C8H16N2O2/c1-7-2-3-9-8(12)6-10(7)4-5-11/h7,11H,2-6H2,1H3,(H,9,12)
InChIKeyWJJKZEVETKKQRS-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.81
Rot. Bonds2

About 4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one

4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one (PubChem CID 19841685) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one
PubChem CID19841685
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one
SMILESCC1CCNC(=O)CN1CCO
InChIInChI=1S/C8H16N2O2/c1-7-2-3-9-8(12)6-10(7)4-5-11/h7,11H,2-6H2,1H3,(H,9,12)
InChIKeyWJJKZEVETKKQRS-UHFFFAOYSA-N
XLogP-0.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one (CID 19841685) is 4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one is CC1CCNC(=O)CN1CCO.
What is the InChIKey of 4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one?
The InChIKey is WJJKZEVETKKQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-7-2-3-9-8(12)6-10(7)4-5-11/h7,11H,2-6H2,1H3,(H,9,12).
What are the key properties of 4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one?
4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one has a molecular weight of 172.23 g/mol, XLogP of -0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 19841685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).