4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile

C18H25N3O — CID 156601738

IUPAC4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile
SMILESCC1(O)CCN(Cc2ccc(C#N)cc2)CC1N1CCCC1
InChIInChI=1S/C18H25N3O/c1-18(22)8-11-20(14-17(18)21-9-2-3-10-21)13-16-6-4-15(12-19)5-7-16/h4-7,17,22H,2-3,8-11,13-14H2,1H3
InChIKeyUHYVIVCGXYZLBL-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.98
Rot. Bonds3

About 4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile

4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile (PubChem CID 156601738) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile
PubChem CID156601738
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile
SMILESCC1(O)CCN(Cc2ccc(C#N)cc2)CC1N1CCCC1
InChIInChI=1S/C18H25N3O/c1-18(22)8-11-20(14-17(18)21-9-2-3-10-21)13-16-6-4-15(12-19)5-7-16/h4-7,17,22H,2-3,8-11,13-14H2,1H3
InChIKeyUHYVIVCGXYZLBL-UHFFFAOYSA-N
XLogP1.98
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-[(4-fluorophenyl)methyl]-4-methyl-3-pyrrolidin-1-ylpiperidin-4-ol
CID 87053293
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile
CID 107404533
1-[(5-bromofuran-2-yl)methyl]-4-methyl-3-pyrrolidin-1-ylpiperidin-4-ol
CID 156602377
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
(3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol
CID 70761370
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 113235336
(3R,4R)-1-butyl-4-methyl-3-pyrrolidin-1-ylpiperidin-4-ol
CID 87053295
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile (CID 156601738) is 4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile is CC1(O)CCN(Cc2ccc(C#N)cc2)CC1N1CCCC1.
What is the InChIKey of 4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile?
The InChIKey is UHYVIVCGXYZLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-18(22)8-11-20(14-17(18)21-9-2-3-10-21)13-16-6-4-15(12-19)5-7-16/h4-7,17,22H,2-3,8-11,13-14H2,1H3.
What are the key properties of 4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile?
4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile has a molecular weight of 299.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 156601738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).