1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine

C23H28BrClN2O2 — CID 25134654

IUPAC1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine
SMILESCC1(C)Cc2cc(Br)cc(OCCCN3CCN(c4ccc(Cl)cc4)CC3)c2O1
InChIInChI=1S/C23H28BrClN2O2/c1-23(2)16-17-14-18(24)15-21(22(17)29-23)28-13-3-8-26-9-11-27(12-10-26)20-6-4-19(25)5-7-20/h4-7,14-15H,3,8-13,16H2,1-2H3
InChIKeyFQALJCNIUAPFRR-UHFFFAOYSA-N
MW479.85 g/mol
LogP5.41
Rot. Bonds6

About 1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine

1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine (PubChem CID 25134654) has the molecular formula C23H28BrClN2O2 and a molecular weight of 479.85 g/mol. Its IUPAC name is 1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine.

Molecular Properties

Compound Name1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine
PubChem CID25134654
Molecular FormulaC23H28BrClN2O2
Molecular Weight479.85 g/mol
Exact Mass478.10
IUPAC Name1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine
SMILESCC1(C)Cc2cc(Br)cc(OCCCN3CCN(c4ccc(Cl)cc4)CC3)c2O1
InChIInChI=1S/C23H28BrClN2O2/c1-23(2)16-17-14-18(24)15-21(22(17)29-23)28-13-3-8-26-9-11-27(12-10-26)20-6-4-19(25)5-7-20/h4-7,14-15H,3,8-13,16H2,1-2H3
InChIKeyFQALJCNIUAPFRR-UHFFFAOYSA-N
XLogP5.41
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.85
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine
CID 69191058
5-bromo-7-ethoxy-2,2-dimethyl-3H-1-benzofuran
CID 22343817
1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine
CID 16884126
1-(4-chlorophenyl)-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine
CID 14519632
2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde
CID 57077889
1-(4-chlorophenyl)-4-(4-methylpentyl)piperazine
CID 59966261
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]azetidine
CID 141352701
1-(2-chloroethyl)-4-(4-chlorophenyl)piperazine;dihydrochloride
CID 11461707
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride
CID 117069117
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-methylethanamine
CID 43135360
1-(4-bromophenyl)-4-(2-methoxyethyl)piperazine
CID 126963334

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine?
The IUPAC name of 1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine (CID 25134654) is 1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine.
What is the SMILES notation for 1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine?
The canonical SMILES for 1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine is CC1(C)Cc2cc(Br)cc(OCCCN3CCN(c4ccc(Cl)cc4)CC3)c2O1.
What is the InChIKey of 1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine?
The InChIKey is FQALJCNIUAPFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN2O2/c1-23(2)16-17-14-18(24)15-21(22(17)29-23)28-13-3-8-26-9-11-27(12-10-26)20-6-4-19(25)5-7-20/h4-7,14-15H,3,8-13,16H2,1-2H3.
What are the key properties of 1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine?
1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine has a molecular weight of 479.85 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine is sourced from PubChem (CID 25134654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).