3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one

C13H18N2O2 — CID 60765754

IUPAC3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one
SMILESCCCCNCCn1c(=O)oc2ccccc21
InChIInChI=1S/C13H18N2O2/c1-2-3-8-14-9-10-15-11-6-4-5-7-12(11)17-13(15)16/h4-7,14H,2-3,8-10H2,1H3
InChIKeyMZEQKXUTWOIZMH-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.98
Rot. Bonds6

About 3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one

3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one (PubChem CID 60765754) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one
PubChem CID60765754
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one
SMILESCCCCNCCn1c(=O)oc2ccccc21
InChIInChI=1S/C13H18N2O2/c1-2-3-8-14-9-10-15-11-6-4-5-7-12(11)17-13(15)16/h4-7,14H,2-3,8-10H2,1H3
InChIKeyMZEQKXUTWOIZMH-UHFFFAOYSA-N
XLogP1.98
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one
CID 62564028
N-butyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 4808042
N-heptan-2-yl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197900
3-[2-(oxolan-3-ylmethylamino)ethyl]-1,3-benzoxazol-2-one
CID 55087543
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide
CID 86986290
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7105736
1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid
CID 81167448
3-[3-(cyclopentylamino)propyl]-1,3-benzoxazol-2-one
CID 55087544
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
1-(3-ethyl-2-hydroxypentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
CID 111115241

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one (CID 60765754) is 3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one is CCCCNCCn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is MZEQKXUTWOIZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-3-8-14-9-10-15-11-6-4-5-7-12(11)17-13(15)16/h4-7,14H,2-3,8-10H2,1H3.
What are the key properties of 3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one?
3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 234.30 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 60765754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).