[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C20H17N3O6 — CID 7808357

IUPAC[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C20H17N3O6/c1-28-19(26)13-2-6-16(7-3-13)23-18(25)12-29-20(27)14-4-8-15(9-5-14)22-17(24)10-11-21/h2-9H,10,12H2,1H3,(H,22,24)(H,23,25)
InChIKeySFUHSYXOECSZCS-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.12
Rot. Bonds7

About [2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 7808357) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID7808357
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C20H17N3O6/c1-28-19(26)13-2-6-16(7-3-13)23-18(25)12-29-20(27)14-4-8-15(9-5-14)22-17(24)10-11-21/h2-9H,10,12H2,1H3,(H,22,24)(H,23,25)
InChIKeySFUHSYXOECSZCS-UHFFFAOYSA-N
XLogP2.12
TPSA134.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2450511
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548765
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2449668
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8902545
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808353
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548621
(2-benzamido-2-oxoethyl) 4-[(2-cyanoacetyl)amino]benzoate
CID 7808266
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133669
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808222
2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 32697295

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 7808357) is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1.
What is the InChIKey of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is SFUHSYXOECSZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-28-19(26)13-2-6-16(7-3-13)23-18(25)12-29-20(27)14-4-8-15(9-5-14)22-17(24)10-11-21/h2-9H,10,12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 395.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 7808357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).