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

C18H22N2O4 — CID 20879047

IUPACethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)Nc2cc(C)ccc2OC)c1C
InChIInChI=1S/C18H22N2O4/c1-6-24-18(22)16-11(3)15(12(4)19-16)17(21)20-13-9-10(2)7-8-14(13)23-5/h7-9,19H,6H2,1-5H3,(H,20,21)
InChIKeyPUMJABJHIYXSDB-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.38
Rot. Bonds5

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

ethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 20879047) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID20879047
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)Nc2cc(C)ccc2OC)c1C
InChIInChI=1S/C18H22N2O4/c1-6-24-18(22)16-11(3)15(12(4)19-16)17(21)20-13-9-10(2)7-8-14(13)23-5/h7-9,19H,6H2,1-5H3,(H,20,21)
InChIKeyPUMJABJHIYXSDB-UHFFFAOYSA-N
XLogP3.38
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5308884
4-Acetyl-N-[3-(2-Amino-2-Oxoethoxy)phenyl]-3-Ethyl-5-Methyl-1h-Pyrrole-2-Carboxamide
CID 71940129
4-acetyl-N-(2-methoxy-5-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 867014
4-acetyl-N-(5-tert-butyl-2-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2086522
4-acetyl-N-(2-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2115839
ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2388578
4-O-ethyl 2-O-[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2418588
2-O-[2-(4-ethoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2418592

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 20879047) is ethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)Nc2cc(C)ccc2OC)c1C.
What is the InChIKey of ethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PUMJABJHIYXSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-6-24-18(22)16-11(3)15(12(4)19-16)17(21)20-13-9-10(2)7-8-14(13)23-5/h7-9,19H,6H2,1-5H3,(H,20,21).
What are the key properties of ethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 20879047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).