[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C25H33N3O7 — CID 5205495

IUPAC[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C25H33N3O7/c1-6-33-20-13-19(28-8-10-32-11-9-28)21(34-7-2)12-18(20)27-22(30)14-35-25(31)24-15(3)23(17(5)29)16(4)26-24/h12-13,26H,6-11,14H2,1-5H3,(H,27,30)
InChIKeyBZWZTQDVLVFKRQ-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.26
Rot. Bonds10

About [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 5205495) has the molecular formula C25H33N3O7 and a molecular weight of 487.55 g/mol. Its IUPAC name is [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID5205495
Molecular FormulaC25H33N3O7
Molecular Weight487.55 g/mol
Exact Mass487.23
IUPAC Name[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C25H33N3O7/c1-6-33-20-13-19(28-8-10-32-11-9-28)21(34-7-2)12-18(20)27-22(30)14-35-25(31)24-15(3)23(17(5)29)16(4)26-24/h12-13,26H,6-11,14H2,1-5H3,(H,27,30)
InChIKeyBZWZTQDVLVFKRQ-UHFFFAOYSA-N
XLogP3.26
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
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-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
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylpropanoate
CID 7780747
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 16539860
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506271
2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506026
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-methylsulfanylacetamide
CID 9079407
2-butoxy-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 3508709
ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate
CID 7952651
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 4832648
2-(4-chloro-2-methylphenoxy)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 4805862
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7395843

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 5205495) is [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is BZWZTQDVLVFKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O7/c1-6-33-20-13-19(28-8-10-32-11-9-28)21(34-7-2)12-18(20)27-22(30)14-35-25(31)24-15(3)23(17(5)29)16(4)26-24/h12-13,26H,6-11,14H2,1-5H3,(H,27,30).
What are the key properties of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 487.55 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 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] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 5205495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).