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

C18H22N2O5 — CID 3240903

IUPACethyl 4-[(2,5-dimethoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)Nc2cc(OC)ccc2OC)c1C
InChIInChI=1S/C18H22N2O5/c1-6-25-18(22)16-10(2)15(11(3)19-16)17(21)20-13-9-12(23-4)7-8-14(13)24-5/h7-9,19H,6H2,1-5H3,(H,20,21)
InChIKeyDXXSSUPPZCUNJS-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.08
Rot. Bonds6

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

ethyl 4-[(2,5-dimethoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3240903) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 4-[(2,5-dimethoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,5-dimethoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3240903
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nameethyl 4-[(2,5-dimethoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)Nc2cc(OC)ccc2OC)c1C
InChIInChI=1S/C18H22N2O5/c1-6-25-18(22)16-10(2)15(11(3)19-16)17(21)20-13-9-12(23-4)7-8-14(13)24-5/h7-9,19H,6H2,1-5H3,(H,20,21)
InChIKeyDXXSSUPPZCUNJS-UHFFFAOYSA-N
XLogP3.08
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,5-dimethoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(2,5-dimethoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3240903) is ethyl 4-[(2,5-dimethoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2,5-dimethoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2,5-dimethoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)Nc2cc(OC)ccc2OC)c1C.
What is the InChIKey of ethyl 4-[(2,5-dimethoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is DXXSSUPPZCUNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-6-25-18(22)16-10(2)15(11(3)19-16)17(21)20-13-9-12(23-4)7-8-14(13)24-5/h7-9,19H,6H2,1-5H3,(H,20,21).
What are the key properties of ethyl 4-[(2,5-dimethoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(2,5-dimethoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,5-dimethoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3240903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).