4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile

C21H28N4 — CID 56906132

IUPAC4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCN(Cc1cc(C#N)n(C)c1)CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H28N4/c1-23(15-20-12-21(13-22)24(2)16-20)14-19-8-10-25(11-9-19)17-18-6-4-3-5-7-18/h3-7,12,16,19H,8-11,14-15,17H2,1-2H3
InChIKeyCTMVASCLSAVYQC-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.24
Rot. Bonds6

About 4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile

4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 56906132) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID56906132
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCN(Cc1cc(C#N)n(C)c1)CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H28N4/c1-23(15-20-12-21(13-22)24(2)16-20)14-19-8-10-25(11-9-19)17-18-6-4-3-5-7-18/h3-7,12,16,19H,8-11,14-15,17H2,1-2H3
InChIKeyCTMVASCLSAVYQC-UHFFFAOYSA-N
XLogP3.24
TPSA35.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 95888868
4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile
CID 70759200
4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile
CID 96519503
3-[[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95344064
3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95344063
2-[4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
CID 131920847
2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanamine
CID 96554158
2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanol
CID 96554122
(2R)-N-[(1-benzylpiperidin-4-yl)methyl]-2-cyclohexyl-2-hydroxy-N-methylacetamide
CID 70783649
3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
CID 47053990
1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 95870944
4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95313414

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile (CID 56906132) is 4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile is CN(Cc1cc(C#N)n(C)c1)CC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is CTMVASCLSAVYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-23(15-20-12-21(13-22)24(2)16-20)14-19-8-10-25(11-9-19)17-18-6-4-3-5-7-18/h3-7,12,16,19H,8-11,14-15,17H2,1-2H3.
What are the key properties of 4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 336.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 56906132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).