6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one

C13H18N2O4 — CID 115122348

IUPAC6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CCNCC(O)CO)ccc21
InChIInChI=1S/C13H18N2O4/c1-15-11-3-2-9(6-12(11)19-13(15)18)4-5-14-7-10(17)8-16/h2-3,6,10,14,16-17H,4-5,7-8H2,1H3
InChIKeyWHOMNHAIYFXNNY-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.38
Rot. Bonds6

About 6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one

6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115122348) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID115122348
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CCNCC(O)CO)ccc21
InChIInChI=1S/C13H18N2O4/c1-15-11-3-2-9(6-12(11)19-13(15)18)4-5-14-7-10(17)8-16/h2-3,6,10,14,16-17H,4-5,7-8H2,1H3
InChIKeyWHOMNHAIYFXNNY-UHFFFAOYSA-N
XLogP-0.38
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 115120866
N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 66176261
2-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 115162152
3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol
CID 115122267
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]cyclopropanecarboxamide
CID 110792130
3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one
CID 115227229
4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol
CID 70596996
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713
2-amino-3-hydroxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115179895
2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile
CID 115129616
6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115119749
1-benzyl-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]urea
CID 110776292

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one (CID 115122348) is 6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(CCNCC(O)CO)ccc21.
What is the InChIKey of 6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is WHOMNHAIYFXNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-15-11-3-2-9(6-12(11)19-13(15)18)4-5-14-7-10(17)8-16/h2-3,6,10,14,16-17H,4-5,7-8H2,1H3.
What are the key properties of 6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one?
6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 266.30 g/mol, XLogP of -0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115122348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).