3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one

C12H17N3O2 — CID 115227229

IUPAC3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one
SMILESCNCNCCc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H17N3O2/c1-13-8-14-6-5-9-3-4-11-10(7-9)15(2)12(16)17-11/h3-4,7,13-14H,5-6,8H2,1-2H3
InChIKeyOTGZGYQENNAHIY-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.44
Rot. Bonds5

About 3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one

3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one (PubChem CID 115227229) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one
PubChem CID115227229
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one
SMILESCNCNCCc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H17N3O2/c1-13-8-14-6-5-9-3-4-11-10(7-9)15(2)12(16)17-11/h3-4,7,13-14H,5-6,8H2,1-2H3
InChIKeyOTGZGYQENNAHIY-UHFFFAOYSA-N
XLogP0.44
TPSA59.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea
CID 115192957
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-propylurea
CID 110776303
5-[2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole
CID 110792287
5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116926676
5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115195345
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 115227065
3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one
CID 115197940
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-phenylurea
CID 110776299
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 110792263
6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 115120866

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one (CID 115227229) is 3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one is CNCNCCc1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is OTGZGYQENNAHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-13-8-14-6-5-9-3-4-11-10(7-9)15(2)12(16)17-11/h3-4,7,13-14H,5-6,8H2,1-2H3.
What are the key properties of 3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one?
3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 115227229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).