[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate

C15H22N2O4 — CID 81396387

IUPAC[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OC(C)C(=O)NC(C)C
InChIInChI=1S/C15H22N2O4/c1-5-20-12-8-6-7-11(16)13(12)15(19)21-10(4)14(18)17-9(2)3/h6-10H,5,16H2,1-4H3,(H,17,18)
InChIKeyIDHSNMZPQWORSG-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.74
Rot. Bonds6

About [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate (PubChem CID 81396387) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate
PubChem CID81396387
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OC(C)C(=O)NC(C)C
InChIInChI=1S/C15H22N2O4/c1-5-20-12-8-6-7-11(16)13(12)15(19)21-10(4)14(18)17-9(2)3/h6-10H,5,16H2,1-4H3,(H,17,18)
InChIKeyIDHSNMZPQWORSG-UHFFFAOYSA-N
XLogP1.74
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.74
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

[1-(ethylamino)-1-oxopropan-2-yl] 2-amino-6-ethoxybenzoate
CID 81414134
2-(2-amino-6-ethoxybenzoyl)oxypropanoic acid
CID 81413977
3-methylbutan-2-yl 2-amino-6-ethoxybenzoate
CID 81414285
4-methylpentan-2-yl 2-amino-6-ethoxybenzoate
CID 81414693
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate
CID 61323252
2-amino-6-ethoxy-N-[1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 81420087
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-amino-6-methoxybenzoate
CID 81413886
2-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-ethoxybenzamide
CID 106343706
2-amino-6-ethoxy-N-(3-ethylpentan-3-yl)benzamide
CID 81420265
2-amino-6-ethoxy-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 107211215
2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate
CID 106728861
2-amino-6-ethoxy-N-(2-methylbutyl)benzamide
CID 81420937

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate (CID 81396387) is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate is CCOc1cccc(N)c1C(=O)OC(C)C(=O)NC(C)C.
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate?
The InChIKey is IDHSNMZPQWORSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-20-12-8-6-7-11(16)13(12)15(19)21-10(4)14(18)17-9(2)3/h6-10H,5,16H2,1-4H3,(H,17,18).
What are the key properties of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate?
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate has a molecular weight of 294.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate is sourced from PubChem (CID 81396387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).