2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide

C16H18N4O — CID 103202859

IUPAC2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(NCc2cc(C#N)n(C)c2)cc1
InChIInChI=1S/C16H18N4O/c1-18-16(21)8-12-3-5-14(6-4-12)19-10-13-7-15(9-17)20(2)11-13/h3-7,11,19H,8,10H2,1-2H3,(H,18,21)
InChIKeyGVPUANKLPDWFBV-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.80
Rot. Bonds5

About 2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide

2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide (PubChem CID 103202859) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide
PubChem CID103202859
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(NCc2cc(C#N)n(C)c2)cc1
InChIInChI=1S/C16H18N4O/c1-18-16(21)8-12-3-5-14(6-4-12)19-10-13-7-15(9-17)20(2)11-13/h3-7,11,19H,8,10H2,1-2H3,(H,18,21)
InChIKeyGVPUANKLPDWFBV-UHFFFAOYSA-N
XLogP1.80
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide
CID 103202774
4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 107678363
1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile
CID 103202567
4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202497
N-methyl-2-[4-[(4-methylphenyl)methylamino]phenyl]acetamide
CID 43713951
4-[[3-(dimethylamino)-4-methylanilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203486
1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile
CID 103203197
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid
CID 103202922
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate
CID 103202916
4-[(3-ethoxy-4-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202930
4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202870
2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide
CID 43713933

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide?
The IUPAC name of 2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide (CID 103202859) is 2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide is CNC(=O)Cc1ccc(NCc2cc(C#N)n(C)c2)cc1.
What is the InChIKey of 2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide?
The InChIKey is GVPUANKLPDWFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-18-16(21)8-12-3-5-14(6-4-12)19-10-13-7-15(9-17)20(2)11-13/h3-7,11,19H,8,10H2,1-2H3,(H,18,21).
What are the key properties of 2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide?
2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide has a molecular weight of 282.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide is sourced from PubChem (CID 103202859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).