4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one

C14H19N3O2 — CID 117040823

IUPAC4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCNCCc1ccc2c(c1)N(C1CNC1)C(=O)CO2
InChIInChI=1S/C14H19N3O2/c1-15-5-4-10-2-3-13-12(6-10)17(11-7-16-8-11)14(18)9-19-13/h2-3,6,11,15-16H,4-5,7-9H2,1H3
InChIKeyDNZLBUVGUKISSH-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.15
Rot. Bonds4

About 4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one

4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one (PubChem CID 117040823) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
PubChem CID117040823
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCNCCc1ccc2c(c1)N(C1CNC1)C(=O)CO2
InChIInChI=1S/C14H19N3O2/c1-15-5-4-10-2-3-13-12(6-10)17(11-7-16-8-11)14(18)9-19-13/h2-3,6,11,15-16H,4-5,7-9H2,1H3
InChIKeyDNZLBUVGUKISSH-UHFFFAOYSA-N
XLogP0.15
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one
CID 115119034
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115140193
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]cyclopropanecarboxamide
CID 110789970
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789967
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115193948
6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 115226078
6-(methylamino)-4-piperidin-4-yl-1,4-benzoxazin-3-one
CID 115118403
4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one
CID 115227035
6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197922
6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one
CID 96663294
4-chloro-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790000

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one (CID 117040823) is 4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one is CNCCc1ccc2c(c1)N(C1CNC1)C(=O)CO2.
What is the InChIKey of 4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is DNZLBUVGUKISSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-15-5-4-10-2-3-13-12(6-10)17(11-7-16-8-11)14(18)9-19-13/h2-3,6,11,15-16H,4-5,7-9H2,1H3.
What are the key properties of 4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 117040823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).