2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide

C13H20N4O — CID 104923511

IUPAC2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CNCc1cc(C#N)n(C)c1C
InChIInChI=1S/C13H20N4O/c1-5-16(3)13(18)9-15-8-11-6-12(7-14)17(4)10(11)2/h6,15H,5,8-9H2,1-4H3
InChIKeyPWCNQTPQALFDPM-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.77
Rot. Bonds5

About 2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide

2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide (PubChem CID 104923511) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide
PubChem CID104923511
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CNCc1cc(C#N)n(C)c1C
InChIInChI=1S/C13H20N4O/c1-5-16(3)13(18)9-15-8-11-6-12(7-14)17(4)10(11)2/h6,15H,5,8-9H2,1-4H3
InChIKeyPWCNQTPQALFDPM-UHFFFAOYSA-N
XLogP0.77
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-dimethyl-4-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]pyrrole-2-carbonitrile
CID 115581332
2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N,N,4-trimethylpentanamide
CID 115596001
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355
1,5-dimethyl-4-[[(1-propylcyclopropyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103762038
4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103845639
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103924161
1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile
CID 115584427
4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111114446
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103649117
4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103631677

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide?
The IUPAC name of 2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide (CID 104923511) is 2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide is CCN(C)C(=O)CNCc1cc(C#N)n(C)c1C.
What is the InChIKey of 2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide?
The InChIKey is PWCNQTPQALFDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-5-16(3)13(18)9-15-8-11-6-12(7-14)17(4)10(11)2/h6,15H,5,8-9H2,1-4H3.
What are the key properties of 2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide?
2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide has a molecular weight of 248.33 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide is sourced from PubChem (CID 104923511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).