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

C20H21Cl2N3O3 — CID 57400379

IUPAC[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C20H21Cl2N3O3/c21-15-5-3-14(4-6-15)18(17-2-1-7-23-19(17)22)28-16-12-25(13-16)20(26)24-8-10-27-11-9-24/h1-7,16,18H,8-13H2
InChIKeyYOVASZAVRRWUIX-UHFFFAOYSA-N
MW422.31 g/mol
LogP3.63
Rot. Bonds4

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

[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 57400379) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-morpholin-4-ylmethanone
PubChem CID57400379
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Name[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C20H21Cl2N3O3/c21-15-5-3-14(4-6-15)18(17-2-1-7-23-19(17)22)28-16-12-25(13-16)20(26)24-8-10-27-11-9-24/h1-7,16,18H,8-13H2
InChIKeyYOVASZAVRRWUIX-UHFFFAOYSA-N
XLogP3.63
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 53.63
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-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-morpholin-4-ylmethanone (CID 57400379) is [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1.
What is the InChIKey of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is YOVASZAVRRWUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c21-15-5-3-14(4-6-15)18(17-2-1-7-23-19(17)22)28-16-12-25(13-16)20(26)24-8-10-27-11-9-24/h1-7,16,18H,8-13H2.
What are the key properties of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-morpholin-4-ylmethanone?
[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 422.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 57400379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).