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

C18H22N2O4 — CID 5308884

IUPACethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(OC)cc2)c1C
InChIInChI=1S/C18H22N2O4/c1-5-24-18(22)16-11(2)15(12(3)20-16)17(21)19-10-13-6-8-14(23-4)9-7-13/h6-9,20H,5,10H2,1-4H3,(H,19,21)
InChIKeyFLYACUGSFITZMS-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.75
Rot. Bonds6

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

ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 5308884) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID5308884
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(OC)cc2)c1C
InChIInChI=1S/C18H22N2O4/c1-5-24-18(22)16-11(2)15(12(3)20-16)17(21)19-10-13-6-8-14(23-4)9-7-13/h6-9,20H,5,10H2,1-4H3,(H,19,21)
InChIKeyFLYACUGSFITZMS-UHFFFAOYSA-N
XLogP2.75
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
ethyl 4-(4-ethoxybenzyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 750102
ethyl 4-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5240566
4-acetyl-N-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 866996
4-acetyl-N-(2-methoxybenzyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 867006
2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2429118
(2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7626706
4-[{[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]methyl}(2-phenylethyl)amino]-4-oxobutanoic acid
CID 3239442
ethyl 4-(cyclohexylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5309771
ethyl 4-{[(2-furylmethyl)amino]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16195769
4-acetyl-N-(2-methoxy-5-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 867014
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120202

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 5308884) is ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is FLYACUGSFITZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-5-24-18(22)16-11(2)15(12(3)20-16)17(21)19-10-13-6-8-14(23-4)9-7-13/h6-9,20H,5,10H2,1-4H3,(H,19,21).
What are the key properties of ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 5308884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).