1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]

C21H24BrNO3 — CID 66655830

IUPAC1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]
SMILESCOCOc1ccc2c(c1Br)OCC21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24BrNO3/c1-24-15-26-18-8-7-17-20(19(18)22)25-14-21(17)9-11-23(12-10-21)13-16-5-3-2-4-6-16/h2-8H,9-15H2,1H3
InChIKeyYMKGEJOPOAACGX-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.36
Rot. Bonds5

About 1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]

1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine] (PubChem CID 66655830) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is 1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]
PubChem CID66655830
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]
SMILESCOCOc1ccc2c(c1Br)OCC21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24BrNO3/c1-24-15-26-18-8-7-17-20(19(18)22)25-14-21(17)9-11-23(12-10-21)13-16-5-3-2-4-6-16/h2-8H,9-15H2,1H3
InChIKeyYMKGEJOPOAACGX-UHFFFAOYSA-N
XLogP4.36
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1'-benzyl-6-(methoxymethoxy)-7-methylspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66655806
methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate
CID 139295722
1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66656173
1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66655746
1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine]
CID 12706476
1-benzyl-4'-methoxyspiro[piperidine-4,9'-xanthene];hydrochloride
CID 70578492
1-benzyl-4-methoxy-4-phenylpiperidine
CID 170986894
1-benzyl-4-(2-methoxyethyl)piperidin-4-amine
CID 83912968
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
1-benzyl-3-methoxypyrrolidine-3-carbonitrile
CID 19382157
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
1'-benzyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,3'-pyrrolidine]
CID 68557532

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine] (CID 66655830) is 1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine] is COCOc1ccc2c(c1Br)OCC21CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]?
The InChIKey is YMKGEJOPOAACGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-24-15-26-18-8-7-17-20(19(18)22)25-14-21(17)9-11-23(12-10-21)13-16-5-3-2-4-6-16/h2-8H,9-15H2,1H3.
What are the key properties of 1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]?
1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine] has a molecular weight of 418.33 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 66655830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).