[2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate

C15H22N2O4 — CID 61485782

IUPAC[2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(OCC)c(N)c1
InChIInChI=1S/C15H22N2O4/c1-3-5-8-17-14(18)10-21-15(19)11-6-7-13(20-4-2)12(16)9-11/h6-7,9H,3-5,8,10,16H2,1-2H3,(H,17,18)
InChIKeyNLYWISZEMHEXJK-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.74
Rot. Bonds8

About [2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate

[2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate (PubChem CID 61485782) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
PubChem CID61485782
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(OCC)c(N)c1
InChIInChI=1S/C15H22N2O4/c1-3-5-8-17-14(18)10-21-15(19)11-6-7-13(20-4-2)12(16)9-11/h6-7,9H,3-5,8,10,16H2,1-2H3,(H,17,18)
InChIKeyNLYWISZEMHEXJK-UHFFFAOYSA-N
XLogP1.74
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61322799
3-amino-4-ethoxy-N-hexylbenzamide
CID 61112297
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61320899
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 61485706
2-(4-acetyl-2-aminophenoxy)-N-propylacetamide
CID 82064189
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561758
[2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2645186
[2-(butylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973340
[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 40550481
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 24685903
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904228
3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
CID 114526416

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate (CID 61485782) is [2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate is CCCCNC(=O)COC(=O)c1ccc(OCC)c(N)c1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate?
The InChIKey is NLYWISZEMHEXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-5-8-17-14(18)10-21-15(19)11-6-7-13(20-4-2)12(16)9-11/h6-7,9H,3-5,8,10,16H2,1-2H3,(H,17,18).
What are the key properties of [2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate?
[2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate has a molecular weight of 294.35 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate is sourced from PubChem (CID 61485782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).