3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile

C15H19ClN2O2 — CID 133448534

IUPAC3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile
SMILESCOCCOC1CCN(c2c(Cl)cccc2C#N)CC1
InChIInChI=1S/C15H19ClN2O2/c1-19-9-10-20-13-5-7-18(8-6-13)15-12(11-17)3-2-4-14(15)16/h2-4,13H,5-10H2,1H3
InChIKeyBEWMDZCSAGCGOO-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.84
Rot. Bonds5

About 3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile

3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile (PubChem CID 133448534) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile
PubChem CID133448534
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile
SMILESCOCCOC1CCN(c2c(Cl)cccc2C#N)CC1
InChIInChI=1S/C15H19ClN2O2/c1-19-9-10-20-13-5-7-18(8-6-13)15-12(11-17)3-2-4-14(15)16/h2-4,13H,5-10H2,1H3
InChIKeyBEWMDZCSAGCGOO-UHFFFAOYSA-N
XLogP2.84
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile (CID 133448534) is 3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile is COCCOC1CCN(c2c(Cl)cccc2C#N)CC1.
What is the InChIKey of 3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile?
The InChIKey is BEWMDZCSAGCGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-19-9-10-20-13-5-7-18(8-6-13)15-12(11-17)3-2-4-14(15)16/h2-4,13H,5-10H2,1H3.
What are the key properties of 3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile?
3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile has a molecular weight of 294.78 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133448534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).