[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate

C16H22N2O5 — CID 2613842

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)NC(=O)OCC
InChIInChI=1S/C16H22N2O5/c1-3-5-10-17-13-9-7-6-8-12(13)15(20)23-11-14(19)18-16(21)22-4-2/h6-9,17H,3-5,10-11H2,1-2H3,(H,18,19,21)
InChIKeyZBFJEBOXQMAYKK-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.33
Rot. Bonds8

About [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate (PubChem CID 2613842) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate
PubChem CID2613842
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)NC(=O)OCC
InChIInChI=1S/C16H22N2O5/c1-3-5-10-17-13-9-7-6-8-12(13)15(20)23-11-14(19)18-16(21)22-4-2/h6-9,17H,3-5,10-11H2,1-2H3,(H,18,19,21)
InChIKeyZBFJEBOXQMAYKK-UHFFFAOYSA-N
XLogP2.33
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7150142
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7740541
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate
CID 2613872
ethyl 2-(propylamino)benzoate
CID 15662762
[2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 2613877
[2-(1-cyclopropylethylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 43032765
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 2613832
[2-(ethoxycarbonylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572130
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658568
[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
CID 2516974
[2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7152462

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate (CID 2613842) is [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate is CCCCNc1ccccc1C(=O)OCC(=O)NC(=O)OCC.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate?
The InChIKey is ZBFJEBOXQMAYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-3-5-10-17-13-9-7-6-8-12(13)15(20)23-11-14(19)18-16(21)22-4-2/h6-9,17H,3-5,10-11H2,1-2H3,(H,18,19,21).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate has a molecular weight of 322.36 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate is sourced from PubChem (CID 2613842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).