[3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone

C22H26ClN3O3 — CID 57395182

IUPAC[3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(C(OC2CN(C(=O)N3CCCCC3)C2)c2cccnc2Cl)cc1
InChIInChI=1S/C22H26ClN3O3/c1-28-17-9-7-16(8-10-17)20(19-6-5-11-24-21(19)23)29-18-14-26(15-18)22(27)25-12-3-2-4-13-25/h5-11,18,20H,2-4,12-15H2,1H3
InChIKeyVUZLEXOFDZAIHV-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.14
Rot. Bonds5

About [3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone

[3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone (PubChem CID 57395182) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is [3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
PubChem CID57395182
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name[3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(C(OC2CN(C(=O)N3CCCCC3)C2)c2cccnc2Cl)cc1
InChIInChI=1S/C22H26ClN3O3/c1-28-17-9-7-16(8-10-17)20(19-6-5-11-24-21(19)23)29-18-14-26(15-18)22(27)25-12-3-2-4-13-25/h5-11,18,20H,2-4,12-15H2,1H3
InChIKeyVUZLEXOFDZAIHV-UHFFFAOYSA-N
XLogP4.14
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone (CID 57395182) is [3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone is COc1ccc(C(OC2CN(C(=O)N3CCCCC3)C2)c2cccnc2Cl)cc1.
What is the InChIKey of [3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is VUZLEXOFDZAIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-28-17-9-7-16(8-10-17)20(19-6-5-11-24-21(19)23)29-18-14-26(15-18)22(27)25-12-3-2-4-13-25/h5-11,18,20H,2-4,12-15H2,1H3.
What are the key properties of [3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
[3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 415.92 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 57395182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).