3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile

C19H27N3O2 — CID 167987416

IUPAC3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile
SMILESCC1(C)OC[C@@H](CNC2CCN(Cc3cccc(C#N)c3)CC2)O1
InChIInChI=1S/C19H27N3O2/c1-19(2)23-14-18(24-19)12-21-17-6-8-22(9-7-17)13-16-5-3-4-15(10-16)11-20/h3-5,10,17-18,21H,6-9,12-14H2,1-2H3/t18-/m1/s1
InChIKeyUTQSLQLLGTWMSX-GOSISDBHSA-N
MW329.44 g/mol
LogP2.26
Rot. Bonds5

About 3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile

3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 167987416) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile
PubChem CID167987416
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile
SMILESCC1(C)OC[C@@H](CNC2CCN(Cc3cccc(C#N)c3)CC2)O1
InChIInChI=1S/C19H27N3O2/c1-19(2)23-14-18(24-19)12-21-17-6-8-22(9-7-17)13-16-5-3-4-15(10-16)11-20/h3-5,10,17-18,21H,6-9,12-14H2,1-2H3/t18-/m1/s1
InChIKeyUTQSLQLLGTWMSX-GOSISDBHSA-N
XLogP2.26
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,4-dimethylcyclohexan-1-amine
CID 107386158
3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 167935104
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopentanamine
CID 14747641
3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile
CID 56814886
3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile
CID 47430318
3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
CID 114236948
3-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 51104304
3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 97487811
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile (CID 167987416) is 3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile is CC1(C)OC[C@@H](CNC2CCN(Cc3cccc(C#N)c3)CC2)O1.
What is the InChIKey of 3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is UTQSLQLLGTWMSX-GOSISDBHSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-19(2)23-14-18(24-19)12-21-17-6-8-22(9-7-17)13-16-5-3-4-15(10-16)11-20/h3-5,10,17-18,21H,6-9,12-14H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile?
3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 329.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 167987416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).