1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one

C25H26N2O3 — CID 59812754

IUPAC1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc(C2C(CC[C@H](O)c3ccccc3)C(=O)N2c2ccc(N)cc2)cc1
InChIInChI=1S/C25H26N2O3/c1-30-21-13-7-18(8-14-21)24-22(15-16-23(28)17-5-3-2-4-6-17)25(29)27(24)20-11-9-19(26)10-12-20/h2-14,22-24,28H,15-16,26H2,1H3/t22?,23-,24?/m0/s1
InChIKeyDTCRJGUMDYGJGH-WLXPTCNVSA-N
MW402.49 g/mol
LogP4.50
Rot. Bonds7

About 1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one

1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one (PubChem CID 59812754) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one
PubChem CID59812754
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc(C2C(CC[C@H](O)c3ccccc3)C(=O)N2c2ccc(N)cc2)cc1
InChIInChI=1S/C25H26N2O3/c1-30-21-13-7-18(8-14-21)24-22(15-16-23(28)17-5-3-2-4-6-17)25(29)27(24)20-11-9-19(26)10-12-20/h2-14,22-24,28H,15-16,26H2,1H3/t22?,23-,24?/m0/s1
InChIKeyDTCRJGUMDYGJGH-WLXPTCNVSA-N
XLogP4.50
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one?
The IUPAC name of 1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one (CID 59812754) is 1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one?
The canonical SMILES for 1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one is COc1ccc(C2C(CC[C@H](O)c3ccccc3)C(=O)N2c2ccc(N)cc2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one?
The InChIKey is DTCRJGUMDYGJGH-WLXPTCNVSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-30-21-13-7-18(8-14-21)24-22(15-16-23(28)17-5-3-2-4-6-17)25(29)27(24)20-11-9-19(26)10-12-20/h2-14,22-24,28H,15-16,26H2,1H3/t22?,23-,24?/m0/s1.
What are the key properties of 1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one?
1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one has a molecular weight of 402.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 59812754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).