1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol

C33H37N3O3 — CID 3584896

IUPAC1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESCC1(c2ccccc2)CC(C(=NOCC(O)CN2CCN(c3ccccc3)CC2)c2cc3ccccc3o2)C1
InChIInChI=1S/C33H37N3O3/c1-33(27-11-4-2-5-12-27)21-26(22-33)32(31-20-25-10-8-9-15-30(25)39-31)34-38-24-29(37)23-35-16-18-36(19-17-35)28-13-6-3-7-14-28/h2-15,20,26,29,37H,16-19,21-24H2,1H3
InChIKeyDRCAIOYBHBCFAY-UHFFFAOYSA-N
MW523.68 g/mol
LogP5.70
Rot. Bonds9

About 1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol

1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol (PubChem CID 3584896) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
PubChem CID3584896
Molecular FormulaC33H37N3O3
Molecular Weight523.68 g/mol
Exact Mass523.28
IUPAC Name1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESCC1(c2ccccc2)CC(C(=NOCC(O)CN2CCN(c3ccccc3)CC2)c2cc3ccccc3o2)C1
InChIInChI=1S/C33H37N3O3/c1-33(27-11-4-2-5-12-27)21-26(22-33)32(31-20-25-10-8-9-15-30(25)39-31)34-38-24-29(37)23-35-16-18-36(19-17-35)28-13-6-3-7-14-28/h2-15,20,26,29,37H,16-19,21-24H2,1H3
InChIKeyDRCAIOYBHBCFAY-UHFFFAOYSA-N
XLogP5.70
TPSA61.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol (CID 3584896) is 1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol is CC1(c2ccccc2)CC(C(=NOCC(O)CN2CCN(c3ccccc3)CC2)c2cc3ccccc3o2)C1.
What is the InChIKey of 1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The InChIKey is DRCAIOYBHBCFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-33(27-11-4-2-5-12-27)21-26(22-33)32(31-20-25-10-8-9-15-30(25)39-31)34-38-24-29(37)23-35-16-18-36(19-17-35)28-13-6-3-7-14-28/h2-15,20,26,29,37H,16-19,21-24H2,1H3.
What are the key properties of 1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol?
1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol has a molecular weight of 523.68 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 3584896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).