[2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

C23H22N2O7 — CID 2098390

IUPAC[2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCc2ccccc2)cc(NC(=O)c2ccco2)c1OC
InChIInChI=1S/C23H22N2O7/c1-29-19-12-16(11-17(21(19)30-2)25-22(27)18-9-6-10-31-18)23(28)32-14-20(26)24-13-15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyPVBVLIVANDNATI-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.02
Rot. Bonds9

About [2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

[2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (PubChem CID 2098390) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
PubChem CID2098390
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCc2ccccc2)cc(NC(=O)c2ccco2)c1OC
InChIInChI=1S/C23H22N2O7/c1-29-19-12-16(11-17(21(19)30-2)25-22(27)18-9-6-10-31-18)23(28)32-14-20(26)24-13-15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyPVBVLIVANDNATI-UHFFFAOYSA-N
XLogP3.02
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (CID 2098390) is [2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)NCc2ccccc2)cc(NC(=O)c2ccco2)c1OC.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The InChIKey is PVBVLIVANDNATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-29-19-12-16(11-17(21(19)30-2)25-22(27)18-9-6-10-31-18)23(28)32-14-20(26)24-13-15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
[2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate has a molecular weight of 438.44 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 2098390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).