[3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate

C12H14ClN3O4 — CID 23368480

IUPAC[3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate
SMILESCNC(COC(N)=O)COc1noc2ccc(Cl)cc12
InChIInChI=1S/C12H14ClN3O4/c1-15-8(6-19-12(14)17)5-18-11-9-4-7(13)2-3-10(9)20-16-11/h2-4,8,15H,5-6H2,1H3,(H2,14,17)
InChIKeyWJSCUEYFKKNCEI-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.54
Rot. Bonds6

About [3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate

[3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate (PubChem CID 23368480) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is [3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate.

Molecular Properties

Compound Name[3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate
PubChem CID23368480
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name[3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate
SMILESCNC(COC(N)=O)COc1noc2ccc(Cl)cc12
InChIInChI=1S/C12H14ClN3O4/c1-15-8(6-19-12(14)17)5-18-11-9-4-7(13)2-3-10(9)20-16-11/h2-4,8,15H,5-6H2,1H3,(H2,14,17)
InChIKeyWJSCUEYFKKNCEI-UHFFFAOYSA-N
XLogP1.54
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate?
The IUPAC name of [3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate (CID 23368480) is [3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate.
What is the SMILES notation for [3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate?
The canonical SMILES for [3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate is CNC(COC(N)=O)COc1noc2ccc(Cl)cc12.
What is the InChIKey of [3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate?
The InChIKey is WJSCUEYFKKNCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-15-8(6-19-12(14)17)5-18-11-9-4-7(13)2-3-10(9)20-16-11/h2-4,8,15H,5-6H2,1H3,(H2,14,17).
What are the key properties of [3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate?
[3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate has a molecular weight of 299.71 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate is sourced from PubChem (CID 23368480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).