[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone

C20H21Cl2N3O2 — CID 57398704

IUPAC[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C20H21Cl2N3O2/c21-15-7-5-14(6-8-15)18(17-4-3-9-23-19(17)22)27-16-12-25(13-16)20(26)24-10-1-2-11-24/h3-9,16,18H,1-2,10-13H2
InChIKeyCIAIGDUPLJRKJZ-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.39
Rot. Bonds4

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

[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 57398704) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID57398704
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C20H21Cl2N3O2/c21-15-7-5-14(6-8-15)18(17-4-3-9-23-19(17)22)27-16-12-25(13-16)20(26)24-10-1-2-11-24/h3-9,16,18H,1-2,10-13H2
InChIKeyCIAIGDUPLJRKJZ-UHFFFAOYSA-N
XLogP4.39
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.39
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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Related Compounds

Carbinoxamine
CID 2564
(S)-Carbinoxamine
CID 170336
Ver-156084
CID 44243144
(R)-{3-[(4-Chlorophenyl)-(2-chloropyridin-3-yl)methoxy]azetidin-1-yl}piperidin-1-ylmethanone
CID 44250208
1-[2-(4-Chloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-pyrrole
CID 44331322
[3-[(4-Chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
CID 44482558
N-benzyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide
CID 56950372
[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 57391264
[3-[(2-Chloro-3-pyridinyl)-(3-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
CID 57393456
[3-[(2-Chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
CID 57393458
[3-[(4-Chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3-methylpiperidin-1-yl)methanone
CID 57393459
[3-[(2-Chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
CID 57395182

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone (CID 57398704) is [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1.
What is the InChIKey of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CIAIGDUPLJRKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2/c21-15-7-5-14(6-8-15)18(17-4-3-9-23-19(17)22)27-16-12-25(13-16)20(26)24-10-1-2-11-24/h3-9,16,18H,1-2,10-13H2.
What are the key properties of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone?
[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 406.31 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 57398704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).