5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one

C13H16N2O4 — CID 106658517

IUPAC5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC1(C)OCC(Nc2ccc3oc(=O)[nH]c3c2)CO1
InChIInChI=1S/C13H16N2O4/c1-13(2)17-6-9(7-18-13)14-8-3-4-11-10(5-8)15-12(16)19-11/h3-5,9,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyATWUVRXZXZIUTM-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.68
Rot. Bonds2

About 5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one

5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 106658517) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID106658517
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC1(C)OCC(Nc2ccc3oc(=O)[nH]c3c2)CO1
InChIInChI=1S/C13H16N2O4/c1-13(2)17-6-9(7-18-13)14-8-3-4-11-10(5-8)15-12(16)19-11/h3-5,9,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyATWUVRXZXZIUTM-UHFFFAOYSA-N
XLogP1.68
TPSA76.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-1,4-dihydroquinoxaline-2,3-dione
CID 106658413
5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one
CID 81466348
5-[(3-aminocyclohexyl)amino]-3H-1,3-benzoxazol-2-one
CID 79458762
5-[[(1S,2R)-2-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one
CID 93275329
5-[(2-methylcyclopentyl)amino]-3H-1,3-benzoxazol-2-one
CID 65044585
N-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658028
6-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 106658287
N-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 106658230
5-[(1,2,5-trimethylpiperidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
CID 43741600
5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one
CID 112743200
2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine
CID 106657980
5-(1-cyclopropylpropan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 113489813

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one (CID 106658517) is 5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one is CC1(C)OCC(Nc2ccc3oc(=O)[nH]c3c2)CO1.
What is the InChIKey of 5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is ATWUVRXZXZIUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2)17-6-9(7-18-13)14-8-3-4-11-10(5-8)15-12(16)19-11/h3-5,9,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one?
5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 264.28 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 106658517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).