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

C16H18N2O3 — CID 910991

IUPACmethyl 5-[(4-methoxyphenyl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(/C=N/c2ccc(OC)cc2)c1C
InChIInChI=1S/C16H18N2O3/c1-10-14(18-11(2)15(10)16(19)21-4)9-17-12-5-7-13(20-3)8-6-12/h5-9,18H,1-4H3/b17-9+
InChIKeyAGBSPXZPJQZDKG-RQZCQDPDSA-N
MW286.33 g/mol
LogP3.18
Rot. Bonds4

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

methyl 5-[(4-methoxyphenyl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 910991) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 5-[(4-methoxyphenyl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methoxyphenyl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID910991
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 5-[(4-methoxyphenyl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(/C=N/c2ccc(OC)cc2)c1C
InChIInChI=1S/C16H18N2O3/c1-10-14(18-11(2)15(10)16(19)21-4)9-17-12-5-7-13(20-3)8-6-12/h5-9,18H,1-4H3/b17-9+
InChIKeyAGBSPXZPJQZDKG-RQZCQDPDSA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 704877
4-acetyl-N-(4-ethoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 866998
methyl 2,4-dimethyl-5-[(E)-(2-phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate
CID 135549440
Ethanone, 1-(4-acetyl-1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl)-
CID 183411
1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 934175
ethyl 2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]-3,5-dimethyl-2H-pyrrole-4-carboxylate
CID 692272
ethyl (5Z)-5-[(3-methoxyphenyl)hydrazinylidene]-2,4-dimethylpyrrole-3-carboxylate
CID 732206
ethyl 5-[(4-methoxyanilino)methylene]-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 899954
ethyl 4-(anilinomethylene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1478898
methyl 2-methyl-5-oxo-4-[(4-phenoxyanilino)methylene]-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1489399
methyl 4-[(4-isopropylanilino)methylene]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1489406
diethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 8024490

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methoxyphenyl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(4-methoxyphenyl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 910991) is methyl 5-[(4-methoxyphenyl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-methoxyphenyl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(4-methoxyphenyl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(/C=N/c2ccc(OC)cc2)c1C.
What is the InChIKey of methyl 5-[(4-methoxyphenyl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is AGBSPXZPJQZDKG-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-14(18-11(2)15(10)16(19)21-4)9-17-12-5-7-13(20-3)8-6-12/h5-9,18H,1-4H3/b17-9+.
What are the key properties of methyl 5-[(4-methoxyphenyl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(4-methoxyphenyl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methoxyphenyl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 910991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).