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

C28H35N3O3 — CID 29020476

IUPAC(2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(C[C@@H](O)CO/N=C(\c2cc3ccccc3o2)C2CC(C)(c3ccccc3)C2)CC1
InChIInChI=1S/C28H35N3O3/c1-28(23-9-4-3-5-10-23)17-22(18-28)27(26-16-21-8-6-7-11-25(21)34-26)29-33-20-24(32)19-31-14-12-30(2)13-15-31/h3-11,16,22,24,32H,12-15,17-20H2,1-2H3/b29-27-/t22?,24-,28?/m1/s1
InChIKeyHPIJBBGTQSUOMB-COEDMGAMSA-N
MW461.61 g/mol
LogP4.13
Rot. Bonds8

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

(2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 29020476) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is (2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID29020476
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name(2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(C[C@@H](O)CO/N=C(\c2cc3ccccc3o2)C2CC(C)(c3ccccc3)C2)CC1
InChIInChI=1S/C28H35N3O3/c1-28(23-9-4-3-5-10-23)17-22(18-28)27(26-16-21-8-6-7-11-25(21)34-26)29-33-20-24(32)19-31-14-12-30(2)13-15-31/h3-11,16,22,24,32H,12-15,17-20H2,1-2H3/b29-27-/t22?,24-,28?/m1/s1
InChIKeyHPIJBBGTQSUOMB-COEDMGAMSA-N
XLogP4.13
TPSA61.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.13
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 (2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 29020476) is (2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol is CN1CCN(C[C@@H](O)CO/N=C(\c2cc3ccccc3o2)C2CC(C)(c3ccccc3)C2)CC1.
What is the InChIKey of (2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is HPIJBBGTQSUOMB-COEDMGAMSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-28(23-9-4-3-5-10-23)17-22(18-28)27(26-16-21-8-6-7-11-25(21)34-26)29-33-20-24(32)19-31-14-12-30(2)13-15-31/h3-11,16,22,24,32H,12-15,17-20H2,1-2H3/b29-27-/t22?,24-,28?/m1/s1.
What are the key properties of (2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol?
(2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 461.61 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 29020476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).