4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile

C21H31N3O — CID 124615466

IUPAC4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile
SMILESCC1(C)C[C@@H](NC2CCN(Cc3ccc(C#N)cc3)CC2)C(C)(C)O1
InChIInChI=1S/C21H31N3O/c1-20(2)13-19(21(3,4)25-20)23-18-9-11-24(12-10-18)15-17-7-5-16(14-22)6-8-17/h5-8,18-19,23H,9-13,15H2,1-4H3/t19-/m1/s1
InChIKeyBUYGMPVHQXXHMU-LJQANCHMSA-N
MW341.50 g/mol
LogP3.46
Rot. Bonds4

About 4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile

4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 124615466) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile
PubChem CID124615466
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile
SMILESCC1(C)C[C@@H](NC2CCN(Cc3ccc(C#N)cc3)CC2)C(C)(C)O1
InChIInChI=1S/C21H31N3O/c1-20(2)13-19(21(3,4)25-20)23-18-9-11-24(12-10-18)15-17-7-5-16(14-22)6-8-17/h5-8,18-19,23H,9-13,15H2,1-4H3/t19-/m1/s1
InChIKeyBUYGMPVHQXXHMU-LJQANCHMSA-N
XLogP3.46
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

1-butyl-N-(2,2,5,5-tetramethyloxolan-3-yl)piperidin-4-amine
CID 79927122
4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile
CID 166200126
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884
[2-[(1-benzylpiperidin-4-yl)amino]-1-methylcyclopentyl]methanol
CID 111468841
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile
CID 107404533
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
4-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 4531486
4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile
CID 131976859
4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 131640622
4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile
CID 171335414
4-[(1-benzylpiperidin-4-yl)amino]-1-phenylcyclohexane-1-carbonitrile
CID 4792426

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile (CID 124615466) is 4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile is CC1(C)C[C@@H](NC2CCN(Cc3ccc(C#N)cc3)CC2)C(C)(C)O1.
What is the InChIKey of 4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is BUYGMPVHQXXHMU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31N3O/c1-20(2)13-19(21(3,4)25-20)23-18-9-11-24(12-10-18)15-17-7-5-16(14-22)6-8-17/h5-8,18-19,23H,9-13,15H2,1-4H3/t19-/m1/s1.
What are the key properties of 4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 341.50 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 124615466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).