[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C26H30N2O7 — CID 16506271

IUPAC[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C26H30N2O7/c1-4-32-22-15-20(28-10-12-31-13-11-28)23(33-5-2)14-19(22)27-24(29)16-34-26(30)25-17(3)18-8-6-7-9-21(18)35-25/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,27,29)
InChIKeyVSJZESJTKFZFMC-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.17
Rot. Bonds9

About [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 16506271) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID16506271
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C26H30N2O7/c1-4-32-22-15-20(28-10-12-31-13-11-28)23(33-5-2)14-19(22)27-24(29)16-34-26(30)25-17(3)18-8-6-7-9-21(18)35-25/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,27,29)
InChIKeyVSJZESJTKFZFMC-UHFFFAOYSA-N
XLogP4.17
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 4832648
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 2469347
2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506026
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 16539860
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5205495
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylpropanoate
CID 7780747
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 4847472
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4854269
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 4800357
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-phenylpropanamide
CID 18209443
[2-(2-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653255
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)naphthalene-1-carboxamide
CID 9079458

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 16506271) is [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1oc2ccccc2c1C.
What is the InChIKey of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is VSJZESJTKFZFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-4-32-22-15-20(28-10-12-31-13-11-28)23(33-5-2)14-19(22)27-24(29)16-34-26(30)25-17(3)18-8-6-7-9-21(18)35-25/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,27,29).
What are the key properties of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 482.53 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 16506271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).