ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate

C16H20N2O7 — CID 5025785

IUPACethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate
SMILESCCOC(=O)C(=O)NCCOC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H20N2O7/c1-3-23-14(20)11-5-7-12(8-6-11)18-16(22)25-10-9-17-13(19)15(21)24-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,22)
InChIKeyLUKVLHNWKWBYSO-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.09
Rot. Bonds7

About ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate

ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate (PubChem CID 5025785) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate
PubChem CID5025785
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Nameethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate
SMILESCCOC(=O)C(=O)NCCOC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H20N2O7/c1-3-23-14(20)11-5-7-12(8-6-11)18-16(22)25-10-9-17-13(19)15(21)24-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,22)
InChIKeyLUKVLHNWKWBYSO-UHFFFAOYSA-N
XLogP1.09
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-(hydrazinecarbonyloxy)ethoxycarbonylamino]benzoate
CID 70810353
ethyl 4-(2-chloroethoxycarbonylamino)benzoate
CID 589550
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CID 2880570
ethyl 4-(2-methoxyethylcarbamoylamino)benzoate
CID 47146237
ethyl 4-(2-piperidin-1-ylethoxycarbonylamino)benzoate
CID 23276159
ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
CID 4668305
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CID 2168805
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
2-acetamidoethyl N-(4-ethylphenyl)carbamate
CID 59778470
propan-2-yl 2-[2-[(4-methoxyphenyl)carbamoyloxy]ethylamino]-2-oxoacetate
CID 4268048
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate?
The IUPAC name of ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate (CID 5025785) is ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate is CCOC(=O)C(=O)NCCOC(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate?
The InChIKey is LUKVLHNWKWBYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7/c1-3-23-14(20)11-5-7-12(8-6-11)18-16(22)25-10-9-17-13(19)15(21)24-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,22).
What are the key properties of ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate?
ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate has a molecular weight of 352.34 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate is sourced from PubChem (CID 5025785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).