3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one

C12H17N3O2 — CID 115197727

IUPAC3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one
SMILESCNCCCNc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H17N3O2/c1-13-6-3-7-14-9-4-5-10-11(8-9)17-12(16)15(10)2/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyOTFXTEPLBLQLSR-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.15
Rot. Bonds5

About 3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one

3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one (PubChem CID 115197727) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one
PubChem CID115197727
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one
SMILESCNCCCNc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H17N3O2/c1-13-6-3-7-14-9-4-5-10-11(8-9)17-12(16)15(10)2/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyOTFXTEPLBLQLSR-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one
CID 115224646
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
CID 115231484
6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115243274
6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116949489
6-[(4-methoxyphenyl)methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 22433803
6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115119444
3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one
CID 115210603
3-methyl-6-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-2-one
CID 116926141
6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115202361
methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate
CID 115233318
2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile
CID 115253561
6-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 16677694

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one (CID 115197727) is 3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one is CNCCCNc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one?
The InChIKey is OTFXTEPLBLQLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-13-6-3-7-14-9-4-5-10-11(8-9)17-12(16)15(10)2/h4-5,8,13-14H,3,6-7H2,1-2H3.
What are the key properties of 3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one?
3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one is sourced from PubChem (CID 115197727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).