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

C23H29ClN2O3 — CID 12005173

IUPAC3-(4-chlorophenoxy)-1-(2-methylphenyl)-4-[(3-propan-2-yloxypropylamino)methyl]azetidin-2-one
SMILESCc1ccccc1N1C(=O)C(Oc2ccc(Cl)cc2)C1CNCCCOC(C)C
InChIInChI=1S/C23H29ClN2O3/c1-16(2)28-14-6-13-25-15-21-22(29-19-11-9-18(24)10-12-19)23(27)26(21)20-8-5-4-7-17(20)3/h4-5,7-12,16,21-22,25H,6,13-15H2,1-3H3
InChIKeyVFXKFIACFQZVQR-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.22
Rot. Bonds10

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

3-(4-chlorophenoxy)-1-(2-methylphenyl)-4-[(3-propan-2-yloxypropylamino)methyl]azetidin-2-one (PubChem CID 12005173) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-1-(2-methylphenyl)-4-[(3-propan-2-yloxypropylamino)methyl]azetidin-2-one.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-1-(2-methylphenyl)-4-[(3-propan-2-yloxypropylamino)methyl]azetidin-2-one
PubChem CID12005173
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name3-(4-chlorophenoxy)-1-(2-methylphenyl)-4-[(3-propan-2-yloxypropylamino)methyl]azetidin-2-one
SMILESCc1ccccc1N1C(=O)C(Oc2ccc(Cl)cc2)C1CNCCCOC(C)C
InChIInChI=1S/C23H29ClN2O3/c1-16(2)28-14-6-13-25-15-21-22(29-19-11-9-18(24)10-12-19)23(27)26(21)20-8-5-4-7-17(20)3/h4-5,7-12,16,21-22,25H,6,13-15H2,1-3H3
InChIKeyVFXKFIACFQZVQR-UHFFFAOYSA-N
XLogP4.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.22
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)-1-(2-methylphenyl)-4-[(3-propan-2-yloxypropylamino)methyl]azetidin-2-one?
The IUPAC name of 3-(4-chlorophenoxy)-1-(2-methylphenyl)-4-[(3-propan-2-yloxypropylamino)methyl]azetidin-2-one (CID 12005173) is 3-(4-chlorophenoxy)-1-(2-methylphenyl)-4-[(3-propan-2-yloxypropylamino)methyl]azetidin-2-one.
What is the SMILES notation for 3-(4-chlorophenoxy)-1-(2-methylphenyl)-4-[(3-propan-2-yloxypropylamino)methyl]azetidin-2-one?
The canonical SMILES for 3-(4-chlorophenoxy)-1-(2-methylphenyl)-4-[(3-propan-2-yloxypropylamino)methyl]azetidin-2-one is Cc1ccccc1N1C(=O)C(Oc2ccc(Cl)cc2)C1CNCCCOC(C)C.
What is the InChIKey of 3-(4-chlorophenoxy)-1-(2-methylphenyl)-4-[(3-propan-2-yloxypropylamino)methyl]azetidin-2-one?
The InChIKey is VFXKFIACFQZVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-16(2)28-14-6-13-25-15-21-22(29-19-11-9-18(24)10-12-19)23(27)26(21)20-8-5-4-7-17(20)3/h4-5,7-12,16,21-22,25H,6,13-15H2,1-3H3.
What are the key properties of 3-(4-chlorophenoxy)-1-(2-methylphenyl)-4-[(3-propan-2-yloxypropylamino)methyl]azetidin-2-one?
3-(4-chlorophenoxy)-1-(2-methylphenyl)-4-[(3-propan-2-yloxypropylamino)methyl]azetidin-2-one has a molecular weight of 416.95 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-1-(2-methylphenyl)-4-[(3-propan-2-yloxypropylamino)methyl]azetidin-2-one is sourced from PubChem (CID 12005173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).