2,3-dimethoxy-5-piperidin-2-ylbenzonitrile

C14H18N2O2 — CID 117368230

IUPAC2,3-dimethoxy-5-piperidin-2-ylbenzonitrile
SMILESCOc1cc(C2CCCCN2)cc(C#N)c1OC
InChIInChI=1S/C14H18N2O2/c1-17-13-8-10(12-5-3-4-6-16-12)7-11(9-15)14(13)18-2/h7-8,12,16H,3-6H2,1-2H3
InChIKeyOJMUEEUQGIUZTE-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.39
Rot. Bonds3

About 2,3-dimethoxy-5-piperidin-2-ylbenzonitrile

2,3-dimethoxy-5-piperidin-2-ylbenzonitrile (PubChem CID 117368230) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2,3-dimethoxy-5-piperidin-2-ylbenzonitrile.

Molecular Properties

Compound Name2,3-dimethoxy-5-piperidin-2-ylbenzonitrile
PubChem CID117368230
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2,3-dimethoxy-5-piperidin-2-ylbenzonitrile
SMILESCOc1cc(C2CCCCN2)cc(C#N)c1OC
InChIInChI=1S/C14H18N2O2/c1-17-13-8-10(12-5-3-4-6-16-12)7-11(9-15)14(13)18-2/h7-8,12,16H,3-6H2,1-2H3
InChIKeyOJMUEEUQGIUZTE-UHFFFAOYSA-N
XLogP2.39
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane
CID 7144642
2-methoxy-5-piperidin-2-ylpyridine-3-carbonitrile
CID 115030168
(2S)-2-(4-methoxy-3,5-dimethylphenyl)piperidine;hydrochloride
CID 171195127
2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile
CID 117368202
(2S)-2-(3,4-dimethoxyphenyl)piperidine;hydrochloride
CID 171194815
CID 176965942
CID 176965942
2-bromo-6-methoxy-4-[(2R)-piperidin-2-yl]phenol
CID 131429410
2-[2-methoxy-5-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile
CID 66518962
2,6-dimethoxy-4-[(2S)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196234
(2R)-2-(4-methoxy-3,5-dimethylphenyl)pyrrolidine
CID 66518898
7-methoxy-6-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-indene-4-carbonitrile
CID 66519501
2-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]pyrrolidine
CID 117452488

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-piperidin-2-ylbenzonitrile?
The IUPAC name of 2,3-dimethoxy-5-piperidin-2-ylbenzonitrile (CID 117368230) is 2,3-dimethoxy-5-piperidin-2-ylbenzonitrile.
What is the SMILES notation for 2,3-dimethoxy-5-piperidin-2-ylbenzonitrile?
The canonical SMILES for 2,3-dimethoxy-5-piperidin-2-ylbenzonitrile is COc1cc(C2CCCCN2)cc(C#N)c1OC.
What is the InChIKey of 2,3-dimethoxy-5-piperidin-2-ylbenzonitrile?
The InChIKey is OJMUEEUQGIUZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-17-13-8-10(12-5-3-4-6-16-12)7-11(9-15)14(13)18-2/h7-8,12,16H,3-6H2,1-2H3.
What are the key properties of 2,3-dimethoxy-5-piperidin-2-ylbenzonitrile?
2,3-dimethoxy-5-piperidin-2-ylbenzonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-piperidin-2-ylbenzonitrile is sourced from PubChem (CID 117368230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).