4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile

C20H25N3O — CID 95706816

IUPAC4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CN2CCCC[C@H]2CCc2cccc(O)c2)cc1C#N
InChIInChI=1S/C20H25N3O/c1-22-14-17(11-19(22)13-21)15-23-10-3-2-6-18(23)9-8-16-5-4-7-20(24)12-16/h4-5,7,11-12,14,18,24H,2-3,6,8-10,15H2,1H3/t18-/m0/s1
InChIKeyQIFRQQUWCQXCBF-SFHVURJKSA-N
MW323.44 g/mol
LogP3.59
Rot. Bonds5

About 4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile

4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 95706816) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID95706816
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CN2CCCC[C@H]2CCc2cccc(O)c2)cc1C#N
InChIInChI=1S/C20H25N3O/c1-22-14-17(11-19(22)13-21)15-23-10-3-2-6-18(23)9-8-16-5-4-7-20(24)12-16/h4-5,7,11-12,14,18,24H,2-3,6,8-10,15H2,1H3/t18-/m0/s1
InChIKeyQIFRQQUWCQXCBF-SFHVURJKSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(2R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-2-yl]ethyl]phenol
CID 164641718
3-[2-(1-methylpyrrolidin-2-yl)ethyl]phenol
CID 84673587
3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol
CID 131907120
3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenol
CID 82979279
3-[2-[1-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]piperidin-2-yl]ethyl]phenol
CID 56914006
3-[3-(2-methylpiperidin-1-yl)propyl]phenol
CID 82187955
(2S)-1-[(1-methylpyrazol-4-yl)methyl]-2-(2-phenylethyl)piperidine
CID 95876965
4-(1-benzylpiperidin-2-yl)butan-2-ol
CID 83982325
3-[[(2R)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]methyl]benzonitrile
CID 95712896
3-[2-[(2R)-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]ethyl]phenol
CID 25453064
2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzonitrile
CID 83055995
4-(1-benzylpiperidin-2-yl)butan-2-amine
CID 83982307

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile (CID 95706816) is 4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CN2CCCC[C@H]2CCc2cccc(O)c2)cc1C#N.
What is the InChIKey of 4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is QIFRQQUWCQXCBF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O/c1-22-14-17(11-19(22)13-21)15-23-10-3-2-6-18(23)9-8-16-5-4-7-20(24)12-16/h4-5,7,11-12,14,18,24H,2-3,6,8-10,15H2,1H3/t18-/m0/s1.
What are the key properties of 4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 323.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 95706816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).