4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile

C20H25N3O — CID 95888868

IUPAC4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CN2CCC([C@@H](O)Cc3ccccc3)CC2)cc1C#N
InChIInChI=1S/C20H25N3O/c1-22-14-17(11-19(22)13-21)15-23-9-7-18(8-10-23)20(24)12-16-5-3-2-4-6-16/h2-6,11,14,18,20,24H,7-10,12,15H2,1H3/t20-/m0/s1
InChIKeyGTZBSLKMRLKKRX-FQEVSTJZSA-N
MW323.44 g/mol
LogP2.71
Rot. Bonds5

About 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile

4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 95888868) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID95888868
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CN2CCC([C@@H](O)Cc3ccccc3)CC2)cc1C#N
InChIInChI=1S/C20H25N3O/c1-22-14-17(11-19(22)13-21)15-23-9-7-18(8-10-23)20(24)12-16-5-3-2-4-6-16/h2-6,11,14,18,20,24H,7-10,12,15H2,1H3/t20-/m0/s1
InChIKeyGTZBSLKMRLKKRX-FQEVSTJZSA-N
XLogP2.71
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile with MolForge

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Related Compounds

1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 95870944
4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 95875946
4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 56906132
4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 56891630
4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile
CID 70759200
2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid
CID 77097741
(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylethanol
CID 28735300
(1S)-2-phenyl-1-[1-[(2-phenylpyrazol-3-yl)methyl]piperidin-4-yl]ethanol
CID 95875963
(1R)-1-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-2-phenylethanol
CID 99955881
(1R)-2-amino-1-(1-benzylpiperidin-4-yl)ethanol
CID 96813761
(1R)-1-cyclopentyl-2-phenylethanol
CID 39238299
1-[1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidin-4-yl]-2-phenylethanol
CID 56913721

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile (CID 95888868) is 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CN2CCC([C@@H](O)Cc3ccccc3)CC2)cc1C#N.
What is the InChIKey of 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is GTZBSLKMRLKKRX-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N3O/c1-22-14-17(11-19(22)13-21)15-23-9-7-18(8-10-23)20(24)12-16-5-3-2-4-6-16/h2-6,11,14,18,20,24H,7-10,12,15H2,1H3/t20-/m0/s1.
What are the key properties of 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 323.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 95888868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).