4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile

C20H26N4O — CID 56902138

IUPAC4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCOc1ccccc1N1CCN(Cc2cc(C#N)n(C)c2)CC1(C)C
InChIInChI=1S/C20H26N4O/c1-20(2)15-23(14-16-11-17(12-21)22(3)13-16)9-10-24(20)18-7-5-6-8-19(18)25-4/h5-8,11,13H,9-10,14-15H2,1-4H3
InChIKeyRVIXQZPSPHMRLZ-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.01
Rot. Bonds4

About 4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile

4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 56902138) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID56902138
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCOc1ccccc1N1CCN(Cc2cc(C#N)n(C)c2)CC1(C)C
InChIInChI=1S/C20H26N4O/c1-20(2)15-23(14-16-11-17(12-21)22(3)13-16)9-10-24(20)18-7-5-6-8-19(18)25-4/h5-8,11,13H,9-10,14-15H2,1-4H3
InChIKeyRVIXQZPSPHMRLZ-UHFFFAOYSA-N
XLogP3.01
TPSA44.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile
CID 70759200
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82980620
2,6-dimethoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82964690
6-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
CID 72841234
4-[[(5S)-7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 97149326
4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 56906132
1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
CID 70720201
4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 171342665
1-[6-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-pyridinyl]ethanol
CID 72884550
2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-methyl-1,3-thiazole
CID 70740105
1-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 792533

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile (CID 56902138) is 4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile is COc1ccccc1N1CCN(Cc2cc(C#N)n(C)c2)CC1(C)C.
What is the InChIKey of 4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is RVIXQZPSPHMRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-20(2)15-23(14-16-11-17(12-21)22(3)13-16)9-10-24(20)18-7-5-6-8-19(18)25-4/h5-8,11,13H,9-10,14-15H2,1-4H3.
What are the key properties of 4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 338.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 56902138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).