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

C15H20N2O4 — CID 63098369

IUPAC[2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC2CCOCC2)cc1N
InChIInChI=1S/C15H20N2O4/c1-10-2-3-11(8-13(10)16)15(19)21-9-14(18)17-12-4-6-20-7-5-12/h2-3,8,12H,4-7,9,16H2,1H3,(H,17,18)
InChIKeyZSWZEQHGMXLDHJ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.03
Rot. Bonds4

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

[2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate (PubChem CID 63098369) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is [2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate
PubChem CID63098369
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name[2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC2CCOCC2)cc1N
InChIInChI=1S/C15H20N2O4/c1-10-2-3-11(8-13(10)16)15(19)21-9-14(18)17-12-4-6-20-7-5-12/h2-3,8,12H,4-7,9,16H2,1H3,(H,17,18)
InChIKeyZSWZEQHGMXLDHJ-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-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289552
[2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
CID 63099058
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61320899
[2-(oxan-4-ylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate
CID 63099562
[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 60665621
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781532
[2-[cyclopropyl(ethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 61488844
[2-(cyclopentylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 62680450
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61316994
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 9289571
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708768
[2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 63099389

Frequently Asked Questions

What is the IUPAC name of [2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate?
The IUPAC name of [2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate (CID 63098369) is [2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate?
The canonical SMILES for [2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NC2CCOCC2)cc1N.
What is the InChIKey of [2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate?
The InChIKey is ZSWZEQHGMXLDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-2-3-11(8-13(10)16)15(19)21-9-14(18)17-12-4-6-20-7-5-12/h2-3,8,12H,4-7,9,16H2,1H3,(H,17,18).
What are the key properties of [2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate?
[2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-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] 3-amino-4-methylbenzoate is sourced from PubChem (CID 63098369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).