4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C19H31N5O — CID 131934932

IUPAC4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCC(N3CCN(CCO)CC3)CC2)cc(C#N)n1C
InChIInChI=1S/C19H31N5O/c1-16-17(13-19(14-20)21(16)2)15-23-5-3-18(4-6-23)24-9-7-22(8-10-24)11-12-25/h13,18,25H,3-12,15H2,1-2H3
InChIKeyNMKIEUCSOUDZJL-UHFFFAOYSA-N
MW345.49 g/mol
LogP0.78
Rot. Bonds5

About 4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 131934932) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID131934932
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCC(N3CCN(CCO)CC3)CC2)cc(C#N)n1C
InChIInChI=1S/C19H31N5O/c1-16-17(13-19(14-20)21(16)2)15-23-5-3-18(4-6-23)24-9-7-22(8-10-24)11-12-25/h13,18,25H,3-12,15H2,1-2H3
InChIKeyNMKIEUCSOUDZJL-UHFFFAOYSA-N
XLogP0.78
TPSA58.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,5-dimethyl-4-[[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 70754867
4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 70754857
4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 95875946
4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid
CID 154908368
4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 56891630
2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]ethanol
CID 754265
4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 124881502
1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile
CID 115573354
2-[4-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]ethanol
CID 15413989
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
4-[(cyclopropylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572535
2-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]ethanol
CID 762879

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 131934932) is 4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CN2CCC(N3CCN(CCO)CC3)CC2)cc(C#N)n1C.
What is the InChIKey of 4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is NMKIEUCSOUDZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-16-17(13-19(14-20)21(16)2)15-23-5-3-18(4-6-23)24-9-7-22(8-10-24)11-12-25/h13,18,25H,3-12,15H2,1-2H3.
What are the key properties of 4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 345.49 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 131934932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).