4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine

C31H38Br2N2O6 — CID 70106372

IUPAC4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine
SMILESCOc1ccc(Br)c2cc(COC3CCN(C)CC3)oc12.COc1ccc(Br)c2cc(COC3CCNCC3)oc12
InChIInChI=1S/C16H20BrNO3.C15H18BrNO3/c1-18-7-5-11(6-8-18)20-10-12-9-13-14(17)3-4-15(19-2)16(13)21-12;1-18-14-3-2-13(16)12-8-11(20-15(12)14)9-19-10-4-6-17-7-5-10/h3-4,9,11H,5-8,10H2,1-2H3;2-3,8,10,17H,4-7,9H2,1H3
InChIKeyRUBCZNHMHXGZTR-UHFFFAOYSA-N
MW694.46 g/mol
LogP7.29
Rot. Bonds8

About 4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine

4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine (PubChem CID 70106372) has the molecular formula C31H38Br2N2O6 and a molecular weight of 694.46 g/mol. Its IUPAC name is 4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine.

Molecular Properties

Compound Name4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine
PubChem CID70106372
Molecular FormulaC31H38Br2N2O6
Molecular Weight694.46 g/mol
Exact Mass692.11
IUPAC Name4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine
SMILESCOc1ccc(Br)c2cc(COC3CCN(C)CC3)oc12.COc1ccc(Br)c2cc(COC3CCNCC3)oc12
InChIInChI=1S/C16H20BrNO3.C15H18BrNO3/c1-18-7-5-11(6-8-18)20-10-12-9-13-14(17)3-4-15(19-2)16(13)21-12;1-18-14-3-2-13(16)12-8-11(20-15(12)14)9-19-10-4-6-17-7-5-10/h3-4,9,11H,5-8,10H2,1-2H3;2-3,8,10,17H,4-7,9H2,1H3
InChIKeyRUBCZNHMHXGZTR-UHFFFAOYSA-N
XLogP7.29
TPSA78.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.46
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine?
The IUPAC name of 4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine (CID 70106372) is 4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine.
What is the SMILES notation for 4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine?
The canonical SMILES for 4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine is COc1ccc(Br)c2cc(COC3CCN(C)CC3)oc12.COc1ccc(Br)c2cc(COC3CCNCC3)oc12.
What is the InChIKey of 4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine?
The InChIKey is RUBCZNHMHXGZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3.C15H18BrNO3/c1-18-7-5-11(6-8-18)20-10-12-9-13-14(17)3-4-15(19-2)16(13)21-12;1-18-14-3-2-13(16)12-8-11(20-15(12)14)9-19-10-4-6-17-7-5-10/h3-4,9,11H,5-8,10H2,1-2H3;2-3,8,10,17H,4-7,9H2,1H3.
What are the key properties of 4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine?
4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine has a molecular weight of 694.46 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]-1-methylpiperidine;4-[(4-bromo-7-methoxy-1-benzofuran-2-yl)methoxy]piperidine is sourced from PubChem (CID 70106372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).