[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate

C15H22N2O4 — CID 81093375

IUPAC[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCC(=O)N(C)C(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-5-20-13-7-11(6-12(16)8-13)15(19)21-9-14(18)17(4)10(2)3/h6-8,10H,5,9,16H2,1-4H3
InChIKeyDMXOMAUQFGNGIV-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.69
Rot. Bonds6

About [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate

[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate (PubChem CID 81093375) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate.

Molecular Properties

Compound Name[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate
PubChem CID81093375
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCC(=O)N(C)C(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-5-20-13-7-11(6-12(16)8-13)15(19)21-9-14(18)17(4)10(2)3/h6-8,10H,5,9,16H2,1-4H3
InChIKeyDMXOMAUQFGNGIV-UHFFFAOYSA-N
XLogP1.69
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81092336
2-(3-amino-5-ethoxybenzoyl)oxyacetic acid
CID 81091355
ethyl 3-amino-5-ethoxybenzoate
CID 58424919
(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
CID 81092527
2-hydroxypropyl 3-amino-5-ethoxybenzoate
CID 81092070
3-methylbutyl 3-amino-5-ethoxybenzoate
CID 81091232
methyl 3-amino-5-ethoxybenzoate
CID 45089063
3-(dimethylamino)propyl 3-amino-5-ethoxybenzoate
CID 114526455
3-amino-5-ethoxy-N-methyl-N-pentan-3-ylbenzamide
CID 81089701
3-amino-N-butan-2-yl-5-ethoxy-N-ethylbenzamide
CID 81090424
3-amino-5-ethoxy-N-methyl-N-(2-methylpropyl)benzamide
CID 81090070
3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate
CID 81095162

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate?
The IUPAC name of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate (CID 81093375) is [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate.
What is the SMILES notation for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate?
The canonical SMILES for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate is CCOc1cc(N)cc(C(=O)OCC(=O)N(C)C(C)C)c1.
What is the InChIKey of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate?
The InChIKey is DMXOMAUQFGNGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-20-13-7-11(6-12(16)8-13)15(19)21-9-14(18)17(4)10(2)3/h6-8,10H,5,9,16H2,1-4H3.
What are the key properties of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate?
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate has a molecular weight of 294.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate is sourced from PubChem (CID 81093375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).