[2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate

C15H20N2O4 — CID 63099058

IUPAC[2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC2CCOCC2)c1N
InChIInChI=1S/C15H20N2O4/c1-10-3-2-4-12(14(10)16)15(19)21-9-13(18)17-11-5-7-20-8-6-11/h2-4,11H,5-9,16H2,1H3,(H,17,18)
InChIKeyIJWSRESHFDLARJ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.03
Rot. Bonds4

About [2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate

[2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate (PubChem CID 63099058) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is [2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name[2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
PubChem CID63099058
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name[2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC2CCOCC2)c1N
InChIInChI=1S/C15H20N2O4/c1-10-3-2-4-12(14(10)16)15(19)21-9-13(18)17-11-5-7-20-8-6-11/h2-4,11H,5-9,16H2,1H3,(H,17,18)
InChIKeyIJWSRESHFDLARJ-UHFFFAOYSA-N
XLogP1.03
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 46815202
[2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate
CID 63098369
[2-(cyclooctylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578328
[2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
CID 51616264
[2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 63099389
[2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate
CID 61321740
[2-(cyclopropylamino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2568997
2-(2-amino-3-hydroxyphenoxy)-N-(oxan-4-yl)acetamide
CID 114764389
[2-(oxan-4-ylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate
CID 63099562
[2-(cyclopropylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2715031
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 46815266
2-amino-N-cyclobutyl-3-methylbenzamide
CID 62416482

Frequently Asked Questions

What is the IUPAC name of [2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate?
The IUPAC name of [2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate (CID 63099058) is [2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate.
What is the SMILES notation for [2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate?
The canonical SMILES for [2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NC2CCOCC2)c1N.
What is the InChIKey of [2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate?
The InChIKey is IJWSRESHFDLARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-3-2-4-12(14(10)16)15(19)21-9-13(18)17-11-5-7-20-8-6-11/h2-4,11H,5-9,16H2,1H3,(H,17,18).
What are the key properties of [2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate?
[2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate has a molecular weight of 292.33 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate is sourced from PubChem (CID 63099058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).