3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one

C21H25ClN2O3 — CID 12005058

IUPAC3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one
SMILESCOCCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c1ccccc1C
InChIInChI=1S/C21H25ClN2O3/c1-15-6-3-4-7-18(15)24-19(14-23-12-5-13-26-2)20(21(24)25)27-17-10-8-16(22)9-11-17/h3-4,6-11,19-20,23H,5,12-14H2,1-2H3
InChIKeyVRJHWQQXRLCCET-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.44
Rot. Bonds9

About 3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one

3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one (PubChem CID 12005058) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one
PubChem CID12005058
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one
SMILESCOCCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c1ccccc1C
InChIInChI=1S/C21H25ClN2O3/c1-15-6-3-4-7-18(15)24-19(14-23-12-5-13-26-2)20(21(24)25)27-17-10-8-16(22)9-11-17/h3-4,6-11,19-20,23H,5,12-14H2,1-2H3
InChIKeyVRJHWQQXRLCCET-UHFFFAOYSA-N
XLogP3.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one?
The IUPAC name of 3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one (CID 12005058) is 3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one.
What is the SMILES notation for 3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one?
The canonical SMILES for 3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one is COCCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c1ccccc1C.
What is the InChIKey of 3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one?
The InChIKey is VRJHWQQXRLCCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-15-6-3-4-7-18(15)24-19(14-23-12-5-13-26-2)20(21(24)25)27-17-10-8-16(22)9-11-17/h3-4,6-11,19-20,23H,5,12-14H2,1-2H3.
What are the key properties of 3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one?
3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one has a molecular weight of 388.90 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)azetidin-2-one is sourced from PubChem (CID 12005058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).