2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C22H28N2O5 — CID 8576090

IUPAC2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N(C)Cc2ccc(CC)cc2)c1C
InChIInChI=1S/C22H28N2O5/c1-6-16-8-10-17(11-9-16)12-24(5)18(25)13-29-21(26)19-14(3)20(23-15(19)4)22(27)28-7-2/h8-11,23H,6-7,12-13H2,1-5H3
InChIKeyNNKLAXZFFPEUJD-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.19
Rot. Bonds8

About 2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 8576090) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID8576090
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N(C)Cc2ccc(CC)cc2)c1C
InChIInChI=1S/C22H28N2O5/c1-6-16-8-10-17(11-9-16)12-24(5)18(25)13-29-21(26)19-14(3)20(23-15(19)4)22(27)28-7-2/h8-11,23H,6-7,12-13H2,1-5H3
InChIKeyNNKLAXZFFPEUJD-UHFFFAOYSA-N
XLogP3.19
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634489
4-O-ethyl 2-O-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572668
2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508594
ethyl 5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27773847
4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17395057
4-O-[2-(diethylamino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601203
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 18193527
ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 34978616
4-O-[(4-chlorophenyl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198663
2-O-[2-(4-butylphenyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278550
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278599

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 8576090) is 2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N(C)Cc2ccc(CC)cc2)c1C.
What is the InChIKey of 2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is NNKLAXZFFPEUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-6-16-8-10-17(11-9-16)12-24(5)18(25)13-29-21(26)19-14(3)20(23-15(19)4)22(27)28-7-2/h8-11,23H,6-7,12-13H2,1-5H3.
What are the key properties of 2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 8576090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).