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

C21H27N3O — CID 95870944

IUPAC1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN2CCC([C@@H](O)Cc3ccccc3)CC2)cc1C#N
InChIInChI=1S/C21H27N3O/c1-2-24-16-18(12-20(24)14-22)15-23-10-8-19(9-11-23)21(25)13-17-6-4-3-5-7-17/h3-7,12,16,19,21,25H,2,8-11,13,15H2,1H3/t21-/m0/s1
InChIKeyXVVWMOLNTVEKTB-NRFANRHFSA-N
MW337.47 g/mol
LogP3.20
Rot. Bonds6

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

1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile (PubChem CID 95870944) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile
PubChem CID95870944
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN2CCC([C@@H](O)Cc3ccccc3)CC2)cc1C#N
InChIInChI=1S/C21H27N3O/c1-2-24-16-18(12-20(24)14-22)15-23-10-8-19(9-11-23)21(25)13-17-6-4-3-5-7-17/h3-7,12,16,19,21,25H,2,8-11,13,15H2,1H3/t21-/m0/s1
InChIKeyXVVWMOLNTVEKTB-NRFANRHFSA-N
XLogP3.20
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 95888868
4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 95875946
N-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methyl]acetamide
CID 70741175
4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884033
(1R)-2-amino-1-(1-benzylpiperidin-4-yl)ethanol
CID 96813761
4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 56891630
4-[[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 33349056
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
2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 50950341

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile (CID 95870944) is 1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile is CCn1cc(CN2CCC([C@@H](O)Cc3ccccc3)CC2)cc1C#N.
What is the InChIKey of 1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The InChIKey is XVVWMOLNTVEKTB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O/c1-2-24-16-18(12-20(24)14-22)15-23-10-8-19(9-11-23)21(25)13-17-6-4-3-5-7-17/h3-7,12,16,19,21,25H,2,8-11,13,15H2,1H3/t21-/m0/s1.
What are the key properties of 1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile has a molecular weight of 337.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 95870944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).