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

C14H21N3O2 — CID 115197940

IUPAC3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one
SMILESCNCCCN(C)Cc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C14H21N3O2/c1-15-7-4-8-16(2)10-11-5-6-13-12(9-11)17(3)14(18)19-13/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyMLGLGHUOPRRCJB-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.17
Rot. Bonds6

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

3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one (PubChem CID 115197940) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one
PubChem CID115197940
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one
SMILESCNCCCN(C)Cc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C14H21N3O2/c1-15-7-4-8-16(2)10-11-5-6-13-12(9-11)17(3)14(18)19-13/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyMLGLGHUOPRRCJB-UHFFFAOYSA-N
XLogP1.17
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
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-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 115227065
5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115215767
5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115262110
3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one
CID 115227229
1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
CID 115168436
N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide
CID 115193812
5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115195345
3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 115224142
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
5-[2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole
CID 110792287
6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115225940
methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide
CID 117043553

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one (CID 115197940) is 3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one is CNCCCN(C)Cc1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one?
The InChIKey is MLGLGHUOPRRCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-15-7-4-8-16(2)10-11-5-6-13-12(9-11)17(3)14(18)19-13/h5-6,9,15H,4,7-8,10H2,1-3H3.
What are the key properties of 3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one?
3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 115197940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).