3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile

C24H31N3O — CID 135240667

IUPAC3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile
SMILESCN(C)CC1CNCCC1(CC[C@H](O)c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C24H31N3O/c1-27(2)18-22-17-26-14-13-24(22,21-10-6-7-19(15-21)16-25)12-11-23(28)20-8-4-3-5-9-20/h3-10,15,22-23,26,28H,11-14,17-18H2,1-2H3/t22?,23-,24?/m0/s1
InChIKeyNGWMYAJGLKWRRO-WLXPTCNVSA-N
MW377.53 g/mol
LogP3.48
Rot. Bonds7

About 3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile

3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile (PubChem CID 135240667) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile
PubChem CID135240667
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile
SMILESCN(C)CC1CNCCC1(CC[C@H](O)c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C24H31N3O/c1-27(2)18-22-17-26-14-13-24(22,21-10-6-7-19(15-21)16-25)12-11-23(28)20-8-4-3-5-9-20/h3-10,15,22-23,26,28H,11-14,17-18H2,1-2H3/t22?,23-,24?/m0/s1
InChIKeyNGWMYAJGLKWRRO-WLXPTCNVSA-N
XLogP3.48
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 153277604
3-[azetidin-3-yl(hydroxy)methyl]benzonitrile
CID 130510427
3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile
CID 146223858
3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile
CID 115515722
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile
CID 106623014
3-cyano-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 90499508
4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
CID 19025856
2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride
CID 156703291
(4-phenylpiperidin-4-yl) 3-cyanobenzoate
CID 170255790
3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile
CID 125426912

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile (CID 135240667) is 3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile is CN(C)CC1CNCCC1(CC[C@H](O)c1ccccc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile?
The InChIKey is NGWMYAJGLKWRRO-WLXPTCNVSA-N. The full InChI is InChI=1S/C24H31N3O/c1-27(2)18-22-17-26-14-13-24(22,21-10-6-7-19(15-21)16-25)12-11-23(28)20-8-4-3-5-9-20/h3-10,15,22-23,26,28H,11-14,17-18H2,1-2H3/t22?,23-,24?/m0/s1.
What are the key properties of 3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile?
3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile has a molecular weight of 377.53 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 135240667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).