3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one

C16H24N2O2 — CID 62300737

IUPAC3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one
SMILESCCC(CC)C(NC)c1ccc2c(c1)oc(=O)n2CC
InChIInChI=1S/C16H24N2O2/c1-5-11(6-2)15(17-4)12-8-9-13-14(10-12)20-16(19)18(13)7-3/h8-11,15,17H,5-7H2,1-4H3
InChIKeyHERWDXDUQXJLQJ-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.31
Rot. Bonds6

About 3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one

3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one (PubChem CID 62300737) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one
PubChem CID62300737
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one
SMILESCCC(CC)C(NC)c1ccc2c(c1)oc(=O)n2CC
InChIInChI=1S/C16H24N2O2/c1-5-11(6-2)15(17-4)12-8-9-13-14(10-12)20-16(19)18(13)7-3/h8-11,15,17H,5-7H2,1-4H3
InChIKeyHERWDXDUQXJLQJ-UHFFFAOYSA-N
XLogP3.31
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2,2-dimethyl-1-(methylamino)propyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62298459
3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 55053835
6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116959922
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
6-[cyclopropyl(methylamino)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62298981
6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one
CID 114876162
3-ethyl-6-[methylamino(oxolan-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62298979
6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 63444227
3-ethyl-6-[1-(propylamino)butyl]-1,3-benzoxazol-2-one
CID 62298463
6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62677655
6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62679611
6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 63444087

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one (CID 62300737) is 3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one is CCC(CC)C(NC)c1ccc2c(c1)oc(=O)n2CC.
What is the InChIKey of 3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one?
The InChIKey is HERWDXDUQXJLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-5-11(6-2)15(17-4)12-8-9-13-14(10-12)20-16(19)18(13)7-3/h8-11,15,17H,5-7H2,1-4H3.
What are the key properties of 3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one?
3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one has a molecular weight of 276.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 62300737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).