4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile

C16H19N3O — CID 103202971

IUPAC4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCOc1c(C)ccc(NCc2cc(C#N)n(C)c2)c1C
InChIInChI=1S/C16H19N3O/c1-11-5-6-15(12(2)16(11)20-4)18-9-13-7-14(8-17)19(3)10-13/h5-7,10,18H,9H2,1-4H3
InChIKeyCPJBAYNKDSNOFU-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.13
Rot. Bonds4

About 4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile

4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103202971) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103202971
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCOc1c(C)ccc(NCc2cc(C#N)n(C)c2)c1C
InChIInChI=1S/C16H19N3O/c1-11-5-6-15(12(2)16(11)20-4)18-9-13-7-14(8-17)19(3)10-13/h5-7,10,18H,9H2,1-4H3
InChIKeyCPJBAYNKDSNOFU-UHFFFAOYSA-N
XLogP3.13
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202443
4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203332
4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203107
4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202667
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate
CID 103202758
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid
CID 103202922
4-[[2-(methoxymethyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202753
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
CID 103202996
4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202497
4-[(4-bromo-2-chloroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202692
4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202495
4-[[3-(dimethylamino)-4-methylanilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203486

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103202971) is 4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile is COc1c(C)ccc(NCc2cc(C#N)n(C)c2)c1C.
What is the InChIKey of 4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is CPJBAYNKDSNOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-11-5-6-15(12(2)16(11)20-4)18-9-13-7-14(8-17)19(3)10-13/h5-7,10,18H,9H2,1-4H3.
What are the key properties of 4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103202971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).