3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile

C17H24N2O — CID 99926603

IUPAC3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
SMILESCOCCC[C@H]1CCCN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C17H24N2O/c1-20-10-4-8-15-7-3-9-19(13-15)14-17-6-2-5-16(11-17)12-18/h2,5-6,11,15H,3-4,7-10,13-14H2,1H3/t15-/m1/s1
InChIKeyCVJZGQHMIOCKHJ-OAHLLOKOSA-N
MW272.39 g/mol
LogP3.20
Rot. Bonds6

About 3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile

3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 99926603) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID99926603
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
SMILESCOCCC[C@H]1CCCN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C17H24N2O/c1-20-10-4-8-15-7-3-9-19(13-15)14-17-6-2-5-16(11-17)12-18/h2,5-6,11,15H,3-4,7-10,13-14H2,1H3/t15-/m1/s1
InChIKeyCVJZGQHMIOCKHJ-OAHLLOKOSA-N
XLogP3.20
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926601
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 113235336
N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide
CID 178110608
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
N-[[(3S)-1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]cyclohexanecarboxamide
CID 95230202
N-[[(3R)-1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]cyclohexanecarboxamide
CID 95230201
3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
CID 114236948
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
(3aS,8aR)-5-[(3-cyanophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386664
(3R)-1-benzyl-3-(3-chloropropyl)piperidine
CID 97166703
3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 80679418

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile (CID 99926603) is 3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile is COCCC[C@H]1CCCN(Cc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is CVJZGQHMIOCKHJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O/c1-20-10-4-8-15-7-3-9-19(13-15)14-17-6-2-5-16(11-17)12-18/h2,5-6,11,15H,3-4,7-10,13-14H2,1H3/t15-/m1/s1.
What are the key properties of 3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile?
3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 99926603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).