4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile

C16H19N3O2 — CID 103202870

IUPAC4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCCOc1ccc(NCc2cc(C#N)n(C)c2)cc1OC
InChIInChI=1S/C16H19N3O2/c1-4-21-15-6-5-13(8-16(15)20-3)18-10-12-7-14(9-17)19(2)11-12/h5-8,11,18H,4,10H2,1-3H3
InChIKeyGNMCFMACTBRZKJ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.92
Rot. Bonds6

About 4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile

4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103202870) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103202870
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCCOc1ccc(NCc2cc(C#N)n(C)c2)cc1OC
InChIInChI=1S/C16H19N3O2/c1-4-21-15-6-5-13(8-16(15)20-3)18-10-12-7-14(9-17)19(2)11-12/h5-8,11,18H,4,10H2,1-3H3
InChIKeyGNMCFMACTBRZKJ-UHFFFAOYSA-N
XLogP2.92
TPSA59.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-ethoxy-4-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202930
4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202497
4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile
CID 43231976
4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 107678363
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203461
4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203107
4-[[3-(dimethylamino)-4-methylanilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203486
3-ethoxy-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66416311
3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66407427
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-3-methoxyaniline
CID 62120757
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 28615179
N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline
CID 43717333

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103202870) is 4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile is CCOc1ccc(NCc2cc(C#N)n(C)c2)cc1OC.
What is the InChIKey of 4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is GNMCFMACTBRZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-4-21-15-6-5-13(8-16(15)20-3)18-10-12-7-14(9-17)19(2)11-12/h5-8,11,18H,4,10H2,1-3H3.
What are the key properties of 4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 285.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103202870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).