1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one

C16H18ClN3O2 — CID 118786424

IUPAC1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one
SMILESCC(CC(=O)N1CC(Oc2ccccc2Cl)C1)n1ccnc1
InChIInChI=1S/C16H18ClN3O2/c1-12(19-7-6-18-11-19)8-16(21)20-9-13(10-20)22-15-5-3-2-4-14(15)17/h2-7,11-13H,8-10H2,1H3
InChIKeyWBMSRHPUKSGKGX-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.78
Rot. Bonds5

About 1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one

1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one (PubChem CID 118786424) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one
PubChem CID118786424
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one
SMILESCC(CC(=O)N1CC(Oc2ccccc2Cl)C1)n1ccnc1
InChIInChI=1S/C16H18ClN3O2/c1-12(19-7-6-18-11-19)8-16(21)20-9-13(10-20)22-15-5-3-2-4-14(15)17/h2-7,11-13H,8-10H2,1H3
InChIKeyWBMSRHPUKSGKGX-UHFFFAOYSA-N
XLogP2.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one?
The IUPAC name of 1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one (CID 118786424) is 1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one?
The canonical SMILES for 1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one is CC(CC(=O)N1CC(Oc2ccccc2Cl)C1)n1ccnc1.
What is the InChIKey of 1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one?
The InChIKey is WBMSRHPUKSGKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-12(19-7-6-18-11-19)8-16(21)20-9-13(10-20)22-15-5-3-2-4-14(15)17/h2-7,11-13H,8-10H2,1H3.
What are the key properties of 1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one?
1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one has a molecular weight of 319.79 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 118786424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).