ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate

C23H30N2O5 — CID 7616620

IUPACethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCCCN(CC)C(=O)C(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1ccc(OC)cc1
InChIInChI=1S/C23H30N2O5/c1-6-9-14-25(7-2)22(27)21(26)20-19(16-10-12-17(29-5)13-11-16)18(15(4)24-20)23(28)30-8-3/h10-13,24H,6-9,14H2,1-5H3
InChIKeyUVODIXFLTQTKFG-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.01
Rot. Bonds10

About ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7616620) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID7616620
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Nameethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCCCN(CC)C(=O)C(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1ccc(OC)cc1
InChIInChI=1S/C23H30N2O5/c1-6-9-14-25(7-2)22(27)21(26)20-19(16-10-12-17(29-5)13-11-16)18(15(4)24-20)23(28)30-8-3/h10-13,24H,6-9,14H2,1-5H3
InChIKeyUVODIXFLTQTKFG-UHFFFAOYSA-N
XLogP4.01
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616658
ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616256
ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616664
ethyl 5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616636
ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616422
ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616506
ethyl 5-[2-(3-methoxypropylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616314
ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616425
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616316
ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616703
ethyl 2-methyl-5-[2-(2-methylanilino)-2-oxoacetyl]-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616366
ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616451

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 7616620) is ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate is CCCCN(CC)C(=O)C(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is UVODIXFLTQTKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-6-9-14-25(7-2)22(27)21(26)20-19(16-10-12-17(29-5)13-11-16)18(15(4)24-20)23(28)30-8-3/h10-13,24H,6-9,14H2,1-5H3.
What are the key properties of ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).