ethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C24H26N2O4 — CID 24533184

IUPACethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(OC)c(Cc3ccccc3)c2)c1C
InChIInChI=1S/C24H26N2O4/c1-5-30-24(28)22-15(2)21(16(3)25-22)23(27)26-19-11-12-20(29-4)18(14-19)13-17-9-7-6-8-10-17/h6-12,14,25H,5,13H2,1-4H3,(H,26,27)
InChIKeyCDRJKMBMABBPGO-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.66
Rot. Bonds7

About ethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 24533184) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID24533184
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nameethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(OC)c(Cc3ccccc3)c2)c1C
InChIInChI=1S/C24H26N2O4/c1-5-30-24(28)22-15(2)21(16(3)25-22)23(27)26-19-11-12-20(29-4)18(14-19)13-17-9-7-6-8-10-17/h6-12,14,25H,5,13H2,1-4H3,(H,26,27)
InChIKeyCDRJKMBMABBPGO-UHFFFAOYSA-N
XLogP4.66
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(2-ethylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22515576
ethyl 4-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17492838
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
3-amino-N-(3-benzyl-4-methoxyphenyl)pyrazine-2-carboxamide
CID 17443833
N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 18206628
ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 43953851
N-(3-benzyl-4-methoxyphenyl)pentanamide
CID 18128166
N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide
CID 42371636
N-(3-benzyl-4-methoxyphenyl)-5-bromofuran-2-carboxamide
CID 42372295
methyl 5-[(3,4-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25392367
N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 24571197
4-amino-N-(3-benzyl-4-methoxyphenyl)butanamide
CID 119274895

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 24533184) is ethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(OC)c(Cc3ccccc3)c2)c1C.
What is the InChIKey of ethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is CDRJKMBMABBPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-5-30-24(28)22-15(2)21(16(3)25-22)23(27)26-19-11-12-20(29-4)18(14-19)13-17-9-7-6-8-10-17/h6-12,14,25H,5,13H2,1-4H3,(H,26,27).
What are the key properties of ethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 24533184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).