7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one

C13H18N2O4 — CID 168597333

IUPAC7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(NCC(O)CO)ccc2N(C)C1=O
InChIInChI=1S/C13H18N2O4/c1-8-13(18)15(2)11-4-3-9(5-12(11)19-8)14-6-10(17)7-16/h3-5,8,10,14,16-17H,6-7H2,1-2H3
InChIKeyOSULZODLHQUZLS-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.20
Rot. Bonds4

About 7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one

7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one (PubChem CID 168597333) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one
PubChem CID168597333
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(NCC(O)CO)ccc2N(C)C1=O
InChIInChI=1S/C13H18N2O4/c1-8-13(18)15(2)11-4-3-9(5-12(11)19-8)14-6-10(17)7-16/h3-5,8,10,14,16-17H,6-7H2,1-2H3
InChIKeyOSULZODLHQUZLS-UHFFFAOYSA-N
XLogP0.20
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-iodo-2,4-dimethyl-1,4-benzoxazin-3-one
CID 79788265
6-(2,3-dihydroxypropylamino)-1,3,3-trimethylindol-2-one
CID 168595777
2,4-dimethyl-3-oxo-1,4-benzoxazine-7-carboxamide
CID 116995057
7-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 116994977
7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 116994975
3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid
CID 116995010
5-[[[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]carbamoylamino]methyl]-N,N-dimethylfuran-2-carboxamide
CID 97453394
1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea
CID 97455487
3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol
CID 168594853
3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343524
2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one
CID 3077708
6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 168597522

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one (CID 168597333) is 7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one is CC1Oc2cc(NCC(O)CO)ccc2N(C)C1=O.
What is the InChIKey of 7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is OSULZODLHQUZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8-13(18)15(2)11-4-3-9(5-12(11)19-8)14-6-10(17)7-16/h3-5,8,10,14,16-17H,6-7H2,1-2H3.
What are the key properties of 7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one?
7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 266.30 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 168597333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).