2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide

C13H16N2O3 — CID 113337577

IUPAC2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
SMILESCC(CO)N(C)C(=O)Cc1noc2ccccc12
InChIInChI=1S/C13H16N2O3/c1-9(8-16)15(2)13(17)7-11-10-5-3-4-6-12(10)18-14-11/h3-6,9,16H,7-8H2,1-2H3
InChIKeyGEMGGODNKSRMOA-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.21
Rot. Bonds4

About 2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide

2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide (PubChem CID 113337577) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
PubChem CID113337577
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
SMILESCC(CO)N(C)C(=O)Cc1noc2ccccc12
InChIInChI=1S/C13H16N2O3/c1-9(8-16)15(2)13(17)7-11-10-5-3-4-6-12(10)18-14-11/h3-6,9,16H,7-8H2,1-2H3
InChIKeyGEMGGODNKSRMOA-UHFFFAOYSA-N
XLogP1.21
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide (CID 113337577) is 2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide is CC(CO)N(C)C(=O)Cc1noc2ccccc12.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide?
The InChIKey is GEMGGODNKSRMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(8-16)15(2)13(17)7-11-10-5-3-4-6-12(10)18-14-11/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide?
2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide has a molecular weight of 248.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide is sourced from PubChem (CID 113337577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).