[3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone

C21H24ClN3O2 — CID 57402179

IUPAC[3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CC(OC(c2ccccc2)c2cccnc2Cl)C1
InChIInChI=1S/C21H24ClN3O2/c22-20-18(10-7-11-23-20)19(16-8-3-1-4-9-16)27-17-14-25(15-17)21(26)24-12-5-2-6-13-24/h1,3-4,7-11,17,19H,2,5-6,12-15H2
InChIKeyYBKPVQPSTHTVBI-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.13
Rot. Bonds4

About [3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone

[3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone (PubChem CID 57402179) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is [3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone
PubChem CID57402179
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name[3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CC(OC(c2ccccc2)c2cccnc2Cl)C1
InChIInChI=1S/C21H24ClN3O2/c22-20-18(10-7-11-23-20)19(16-8-3-1-4-9-16)27-17-14-25(15-17)21(26)24-12-5-2-6-13-24/h1,3-4,7-11,17,19H,2,5-6,12-15H2
InChIKeyYBKPVQPSTHTVBI-UHFFFAOYSA-N
XLogP4.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.13
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-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone (CID 57402179) is [3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)N1CC(OC(c2ccccc2)c2cccnc2Cl)C1.
What is the InChIKey of [3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is YBKPVQPSTHTVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c22-20-18(10-7-11-23-20)19(16-8-3-1-4-9-16)27-17-14-25(15-17)21(26)24-12-5-2-6-13-24/h1,3-4,7-11,17,19H,2,5-6,12-15H2.
What are the key properties of [3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
[3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 385.90 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-3-pyridinyl)-phenylmethoxy]azetidin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 57402179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).