[3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone

C22H26ClN3O2 — CID 57393457

IUPAC[3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
SMILESCc1ccccc1C(OC1CN(C(=O)N2CCCCC2)C1)c1ccc(Cl)nc1
InChIInChI=1S/C22H26ClN3O2/c1-16-7-3-4-8-19(16)21(17-9-10-20(23)24-13-17)28-18-14-26(15-18)22(27)25-11-5-2-6-12-25/h3-4,7-10,13,18,21H,2,5-6,11-12,14-15H2,1H3
InChIKeyHLTIFSIYWBFHOX-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.44
Rot. Bonds4

About [3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone

[3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone (PubChem CID 57393457) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is [3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
PubChem CID57393457
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name[3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
SMILESCc1ccccc1C(OC1CN(C(=O)N2CCCCC2)C1)c1ccc(Cl)nc1
InChIInChI=1S/C22H26ClN3O2/c1-16-7-3-4-8-19(16)21(17-9-10-20(23)24-13-17)28-18-14-26(15-18)22(27)25-11-5-2-6-12-25/h3-4,7-10,13,18,21H,2,5-6,11-12,14-15H2,1H3
InChIKeyHLTIFSIYWBFHOX-UHFFFAOYSA-N
XLogP4.44
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone (CID 57393457) is [3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone is Cc1ccccc1C(OC1CN(C(=O)N2CCCCC2)C1)c1ccc(Cl)nc1.
What is the InChIKey of [3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is HLTIFSIYWBFHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-16-7-3-4-8-19(16)21(17-9-10-20(23)24-13-17)28-18-14-26(15-18)22(27)25-11-5-2-6-12-25/h3-4,7-10,13,18,21H,2,5-6,11-12,14-15H2,1H3.
What are the key properties of [3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
[3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 399.92 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-chloro-3-pyridinyl)-(2-methylphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 57393457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).