4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C22H29N3O — CID 56891630

IUPAC4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCC(C(O)CCc3ccccc3)CC2)cc(C#N)n1C
InChIInChI=1S/C22H29N3O/c1-17-20(14-21(15-23)24(17)2)16-25-12-10-19(11-13-25)22(26)9-8-18-6-4-3-5-7-18/h3-7,14,19,22,26H,8-13,16H2,1-2H3
InChIKeyYPADNHYKGANBRW-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.41
Rot. Bonds6

About 4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 56891630) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID56891630
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCC(C(O)CCc3ccccc3)CC2)cc(C#N)n1C
InChIInChI=1S/C22H29N3O/c1-17-20(14-21(15-23)24(17)2)16-25-12-10-19(11-13-25)22(26)9-8-18-6-4-3-5-7-18/h3-7,14,19,22,26H,8-13,16H2,1-2H3
InChIKeyYPADNHYKGANBRW-UHFFFAOYSA-N
XLogP3.41
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 95875946
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-methylpyrrole-2-carbonitrile
CID 95888868
1,5-dimethyl-4-[[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 70754867
1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 95870944
1-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-phenylpropan-1-ol
CID 134697917
4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 131934932
2-[[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 164642023
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
1-[1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-3-phenylpropan-1-ol
CID 45197305
(1R)-1-cyclopentyl-3-phenylpropan-1-ol
CID 15361902
4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 134706855

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 56891630) is 4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CN2CCC(C(O)CCc3ccccc3)CC2)cc(C#N)n1C.
What is the InChIKey of 4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is YPADNHYKGANBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-17-20(14-21(15-23)24(17)2)16-25-12-10-19(11-13-25)22(26)9-8-18-6-4-3-5-7-18/h3-7,14,19,22,26H,8-13,16H2,1-2H3.
What are the key properties of 4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 351.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 56891630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).