3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile

C22H25N3O2 — CID 126450683

IUPAC3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile
SMILESCN(C)C[C@]1(O)CCCN(C(=O)c2ccc(-c3cccc(C#N)c3)cc2)C1
InChIInChI=1S/C22H25N3O2/c1-24(2)15-22(27)11-4-12-25(16-22)21(26)19-9-7-18(8-10-19)20-6-3-5-17(13-20)14-23/h3,5-10,13,27H,4,11-12,15-16H2,1-2H3/t22-/m1/s1
InChIKeyIRGIZANPPOIZNJ-JOCHJYFZSA-N
MW363.46 g/mol
LogP2.75
Rot. Bonds4

About 3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile

3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile (PubChem CID 126450683) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile
PubChem CID126450683
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile
SMILESCN(C)C[C@]1(O)CCCN(C(=O)c2ccc(-c3cccc(C#N)c3)cc2)C1
InChIInChI=1S/C22H25N3O2/c1-24(2)15-22(27)11-4-12-25(16-22)21(26)19-9-7-18(8-10-19)20-6-3-5-17(13-20)14-23/h3,5-10,13,27H,4,11-12,15-16H2,1-2H3/t22-/m1/s1
InChIKeyIRGIZANPPOIZNJ-JOCHJYFZSA-N
XLogP2.75
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 126423979
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-(3-pyrimidin-2-ylphenyl)methanone
CID 125155658
methyl 3-[3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]-5-methoxybenzoate
CID 56890831
4-(3-cyanophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methylbenzamide
CID 119059199
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone
CID 118782589
[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 95722832
(3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone
CID 122567025
2-(3-acetylphenoxy)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one
CID 167869171
N-[(3-chlorophenyl)methyl]-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
CID 119061187
3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
CID 110365202
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 99931569
4-(3-cyanophenyl)-N-(dicyclopropylmethyl)-N-methylbenzamide
CID 119061327

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile (CID 126450683) is 3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile is CN(C)C[C@]1(O)CCCN(C(=O)c2ccc(-c3cccc(C#N)c3)cc2)C1.
What is the InChIKey of 3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile?
The InChIKey is IRGIZANPPOIZNJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-24(2)15-22(27)11-4-12-25(16-22)21(26)19-9-7-18(8-10-19)20-6-3-5-17(13-20)14-23/h3,5-10,13,27H,4,11-12,15-16H2,1-2H3/t22-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile?
3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 363.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 126450683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).