ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate

C25H28N2O4 — CID 43954555

IUPACethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccccc2OCC)c(C)n1Cc1ccccc1
InChIInChI=1S/C25H28N2O4/c1-5-30-21-15-11-10-14-20(21)26-24(28)22-17(3)23(25(29)31-6-2)27(18(22)4)16-19-12-8-7-9-13-19/h7-15H,5-6,16H2,1-4H3,(H,26,28)
InChIKeyFSHKZQIQMATWTD-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.98
Rot. Bonds8

About ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate

ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 43954555) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID43954555
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Nameethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccccc2OCC)c(C)n1Cc1ccccc1
InChIInChI=1S/C25H28N2O4/c1-5-30-21-15-11-10-14-20(21)26-24(28)22-17(3)23(25(29)31-6-2)27(18(22)4)16-19-12-8-7-9-13-19/h7-15H,5-6,16H2,1-4H3,(H,26,28)
InChIKeyFSHKZQIQMATWTD-UHFFFAOYSA-N
XLogP4.98
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954546
ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954601
dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate
CID 43954610
ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954507
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate
CID 43954612
ethyl 4-[(2-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953974
ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43954463
methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate
CID 43954454
ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate
CID 43954500
ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954525

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate (CID 43954555) is ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2OCC)c(C)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is FSHKZQIQMATWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-5-30-21-15-11-10-14-20(21)26-24(28)22-17(3)23(25(29)31-6-2)27(18(22)4)16-19-12-8-7-9-13-19/h7-15H,5-6,16H2,1-4H3,(H,26,28).
What are the key properties of ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 43954555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).