3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one

C13H18N2O3 — CID 62564028

IUPAC3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one
SMILESCOCCNCCCn1c(=O)oc2ccccc21
InChIInChI=1S/C13H18N2O3/c1-17-10-8-14-7-4-9-15-11-5-2-3-6-12(11)18-13(15)16/h2-3,5-6,14H,4,7-10H2,1H3
InChIKeyLYGIUJJLKYHBLX-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.22
Rot. Bonds7

About 3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one

3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one (PubChem CID 62564028) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one
PubChem CID62564028
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one
SMILESCOCCNCCCn1c(=O)oc2ccccc21
InChIInChI=1S/C13H18N2O3/c1-17-10-8-14-7-4-9-15-11-5-2-3-6-12(11)18-13(15)16/h2-3,5-6,14H,4,7-10H2,1H3
InChIKeyLYGIUJJLKYHBLX-UHFFFAOYSA-N
XLogP1.22
TPSA56.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one (CID 62564028) is 3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one is COCCNCCCn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one?
The InChIKey is LYGIUJJLKYHBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-10-8-14-7-4-9-15-11-5-2-3-6-12(11)18-13(15)16/h2-3,5-6,14H,4,7-10H2,1H3.
What are the key properties of 3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one?
3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one has a molecular weight of 250.30 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 62564028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).