6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one

C12H17N3O2 — CID 116932681

IUPAC6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(N)C(C)(C)N)ccc21
InChIInChI=1S/C12H17N3O2/c1-12(2,14)10(13)7-4-5-8-9(6-7)17-11(16)15(8)3/h4-6,10H,13-14H2,1-3H3
InChIKeyZOAJBFJUZVCJBE-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.87
Rot. Bonds2

About 6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one

6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116932681) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID116932681
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(N)C(C)(C)N)ccc21
InChIInChI=1S/C12H17N3O2/c1-12(2,14)10(13)7-4-5-8-9(6-7)17-11(16)15(8)3/h4-6,10H,13-14H2,1-3H3
InChIKeyZOAJBFJUZVCJBE-UHFFFAOYSA-N
XLogP0.87
TPSA87.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
6-methyl-1,3-benzoxazol-2(3H)-one
CID 322634
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186
6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
CID 10408385
6-Benzyl-3-(2-morpholinoethyl)-1,3-benzoxazol-2-one
CID 473059
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2973944
6-[3-(4-Benzyl-piperidin-1-yl)-prop-1-ynyl]-3H-benzooxazol-2-one
CID 10783792
5-(dipropylamino)-5,6-dihydro-2H,4H-oxazolo(5,4,3-ij)quinolin-2-one
CID 11250167
3-[4-(N-Benzyl-N-methylamino)butyl]benzo[d]oxazol-2(3H)-one
CID 44249191
3-(3-hydroxybenzyl)-6-methylbenzo[d]oxazol-2(3H)-one
CID 52947759
US10226452, Example 23
CID 118513793
US10226452, Example 9
CID 118513830

Frequently Asked Questions

What is the IUPAC name of 6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one (CID 116932681) is 6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(N)C(C)(C)N)ccc21.
What is the InChIKey of 6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is ZOAJBFJUZVCJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,14)10(13)7-4-5-8-9(6-7)17-11(16)15(8)3/h4-6,10H,13-14H2,1-3H3.
What are the key properties of 6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one?
6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116932681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).