2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde

C12H14N2O3 — CID 115223434

IUPAC2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde
SMILESCN(CC=O)CCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H14N2O3/c1-14(6-7-15)5-4-9-2-3-10-11(8-9)17-12(16)13-10/h2-3,7-8H,4-6H2,1H3,(H,13,16)
InChIKeyIGRSBZRWLDRJIQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.79
Rot. Bonds5

About 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde

2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde (PubChem CID 115223434) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde
PubChem CID115223434
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde
SMILESCN(CC=O)CCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H14N2O3/c1-14(6-7-15)5-4-9-2-3-10-11(8-9)17-12(16)13-10/h2-3,7-8H,4-6H2,1H3,(H,13,16)
InChIKeyIGRSBZRWLDRJIQ-UHFFFAOYSA-N
XLogP0.79
TPSA66.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115216444
2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile
CID 115131416
6-[2-[2-(ethylamino)ethyl-methylamino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115206125
6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115120136
6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115235843
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
CID 82492156
6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115202062
6-[[methyl(pyrrolidin-2-ylmethyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115208343
6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
CID 96672161
6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115261171
2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]amino]acetamide
CID 115260032

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde?
The IUPAC name of 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde (CID 115223434) is 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde.
What is the SMILES notation for 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde?
The canonical SMILES for 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde is CN(CC=O)CCc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde?
The InChIKey is IGRSBZRWLDRJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14(6-7-15)5-4-9-2-3-10-11(8-9)17-12(16)13-10/h2-3,7-8H,4-6H2,1H3,(H,13,16).
What are the key properties of 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde?
2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde has a molecular weight of 234.25 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde is sourced from PubChem (CID 115223434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).