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

C18H24N2O4 — CID 672036

IUPACethyl 4-[(2,5-dimethoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CNc2cc(OC)ccc2OC)c1C
InChIInChI=1S/C18H24N2O4/c1-6-24-18(21)17-11(2)14(12(3)20-17)10-19-15-9-13(22-4)7-8-16(15)23-5/h7-9,19-20H,6,10H2,1-5H3
InChIKeyUEZIGNBQYDMCCM-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.44
Rot. Bonds7

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

ethyl 4-[(2,5-dimethoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 672036) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 4-[(2,5-dimethoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,5-dimethoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID672036
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameethyl 4-[(2,5-dimethoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CNc2cc(OC)ccc2OC)c1C
InChIInChI=1S/C18H24N2O4/c1-6-24-18(21)17-11(2)14(12(3)20-17)10-19-15-9-13(22-4)7-8-16(15)23-5/h7-9,19-20H,6,10H2,1-5H3
InChIKeyUEZIGNBQYDMCCM-UHFFFAOYSA-N
XLogP3.44
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.44
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-dimethoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(2,5-dimethoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 672036) is ethyl 4-[(2,5-dimethoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2,5-dimethoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2,5-dimethoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CNc2cc(OC)ccc2OC)c1C.
What is the InChIKey of ethyl 4-[(2,5-dimethoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is UEZIGNBQYDMCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-6-24-18(21)17-11(2)14(12(3)20-17)10-19-15-9-13(22-4)7-8-16(15)23-5/h7-9,19-20H,6,10H2,1-5H3.
What are the key properties of ethyl 4-[(2,5-dimethoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(2,5-dimethoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,5-dimethoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 672036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).