3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one

C12H17N3O2 — CID 115227065

IUPAC3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one
SMILESCNCN(C)Cc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H17N3O2/c1-13-8-14(2)7-9-4-5-11-10(6-9)15(3)12(16)17-11/h4-6,13H,7-8H2,1-3H3
InChIKeyRQOLGVPPJKVXLP-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.74
Rot. Bonds4

About 3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one

3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one (PubChem CID 115227065) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one
PubChem CID115227065
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one
SMILESCNCN(C)Cc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H17N3O2/c1-13-8-14(2)7-9-4-5-11-10(6-9)15(3)12(16)17-11/h4-6,13H,7-8H2,1-3H3
InChIKeyRQOLGVPPJKVXLP-UHFFFAOYSA-N
XLogP0.74
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one (CID 115227065) is 3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one is CNCN(C)Cc1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one?
The InChIKey is RQOLGVPPJKVXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-13-8-14(2)7-9-4-5-11-10(6-9)15(3)12(16)17-11/h4-6,13H,7-8H2,1-3H3.
What are the key properties of 3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one?
3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 115227065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).