[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C25H31N3O6 — CID 27804161

IUPAC[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C25H31N3O6/c1-6-28(7-2)22(30)17-11-13-19(14-12-17)26-21(29)16-33-23(31)18-9-8-10-20(15-18)27-24(32)34-25(3,4)5/h8-15H,6-7,16H2,1-5H3,(H,26,29)(H,27,32)
InChIKeyLGUTUFHFVCVUMY-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.31
Rot. Bonds8

About [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 27804161) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID27804161
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C25H31N3O6/c1-6-28(7-2)22(30)17-11-13-19(14-12-17)26-21(29)16-33-23(31)18-9-8-10-20(15-18)27-24(32)34-25(3,4)5/h8-15H,6-7,16H2,1-5H3,(H,26,29)(H,27,32)
InChIKeyLGUTUFHFVCVUMY-UHFFFAOYSA-N
XLogP4.31
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803985
[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520707
[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520717
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290674
[2-(4-acetamidophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520958
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289521
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7957923
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520885
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803967
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520728
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521030
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7777347

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 27804161) is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is LGUTUFHFVCVUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-6-28(7-2)22(30)17-11-13-19(14-12-17)26-21(29)16-33-23(31)18-9-8-10-20(15-18)27-24(32)34-25(3,4)5/h8-15H,6-7,16H2,1-5H3,(H,26,29)(H,27,32).
What are the key properties of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 469.54 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 27804161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).