6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one

C12H14N2O3 — CID 82341275

IUPAC6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)CCCN)ccc21
InChIInChI=1S/C12H14N2O3/c1-14-9-5-4-8(10(15)3-2-6-13)7-11(9)17-12(14)16/h4-5,7H,2-3,6,13H2,1H3
InChIKeyMPLQWEYRSXTUKR-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.05
Rot. Bonds4

About 6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one

6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 82341275) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID82341275
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)CCCN)ccc21
InChIInChI=1S/C12H14N2O3/c1-14-9-5-4-8(10(15)3-2-6-13)7-11(9)17-12(14)16/h4-5,7H,2-3,6,13H2,1H3
InChIKeyMPLQWEYRSXTUKR-UHFFFAOYSA-N
XLogP1.05
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
CID 55053743
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
CID 116862125
3-methyl-6-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 13038876
3-methyl-2-oxo-1,3-benzoxazole-6-carbohydrazide
CID 116843326
4-amino-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanamide
CID 115155233
3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one
CID 103206653
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 15644560
ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate
CID 55054066
3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one
CID 116833080
6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one
CID 62504770
6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341274
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one (CID 82341275) is 6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(=O)CCCN)ccc21.
What is the InChIKey of 6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is MPLQWEYRSXTUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14-9-5-4-8(10(15)3-2-6-13)7-11(9)17-12(14)16/h4-5,7H,2-3,6,13H2,1H3.
What are the key properties of 6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one?
6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 234.25 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 82341275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).