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

C12H15N3O5 — CID 61322799

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)NC(N)=O)cc1N
InChIInChI=1S/C12H15N3O5/c1-2-19-9-4-3-7(5-8(9)13)11(17)20-6-10(16)15-12(14)18/h3-5H,2,6,13H2,1H3,(H3,14,15,16,18)
InChIKeyDDLZAIWMWXAMKC-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.02
Rot. Bonds5

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

[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate (PubChem CID 61322799) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
PubChem CID61322799
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)NC(N)=O)cc1N
InChIInChI=1S/C12H15N3O5/c1-2-19-9-4-3-7(5-8(9)13)11(17)20-6-10(16)15-12(14)18/h3-5H,2,6,13H2,1H3,(H3,14,15,16,18)
InChIKeyDDLZAIWMWXAMKC-UHFFFAOYSA-N
XLogP0.02
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535390
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61320899
[2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61485782
[2-(carbamoylamino)-2-oxoethyl] 4-ethoxybenzoate
CID 2521893
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
CID 61322622
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61322567
[2-(methylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561800
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
CID 114526416
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558614
2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate (CID 61322799) is [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)NC(N)=O)cc1N.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate?
The InChIKey is DDLZAIWMWXAMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-2-19-9-4-3-7(5-8(9)13)11(17)20-6-10(16)15-12(14)18/h3-5H,2,6,13H2,1H3,(H3,14,15,16,18).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate?
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate has a molecular weight of 281.27 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate is sourced from PubChem (CID 61322799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).