1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine

C25H30BrNO3 — CID 158789411

IUPAC1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine
SMILESCOC(CC1CCN(c2ccc(C3=C(Br)COc4cc(C)ccc43)cc2)CC1)OC
InChIInChI=1S/C25H30BrNO3/c1-17-4-9-21-23(14-17)30-16-22(26)25(21)19-5-7-20(8-6-19)27-12-10-18(11-13-27)15-24(28-2)29-3/h4-9,14,18,24H,10-13,15-16H2,1-3H3
InChIKeyBEBXUALDGBKNGV-UHFFFAOYSA-N
MW472.42 g/mol
LogP5.77
Rot. Bonds6

About 1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine

1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine (PubChem CID 158789411) has the molecular formula C25H30BrNO3 and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine.

Molecular Properties

Compound Name1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine
PubChem CID158789411
Molecular FormulaC25H30BrNO3
Molecular Weight472.42 g/mol
Exact Mass471.14
IUPAC Name1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine
SMILESCOC(CC1CCN(c2ccc(C3=C(Br)COc4cc(C)ccc43)cc2)CC1)OC
InChIInChI=1S/C25H30BrNO3/c1-17-4-9-21-23(14-17)30-16-22(26)25(21)19-5-7-20(8-6-19)27-12-10-18(11-13-27)15-24(28-2)29-3/h4-9,14,18,24H,10-13,15-16H2,1-3H3
InChIKeyBEBXUALDGBKNGV-UHFFFAOYSA-N
XLogP5.77
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine?
The IUPAC name of 1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine (CID 158789411) is 1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine.
What is the SMILES notation for 1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine?
The canonical SMILES for 1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine is COC(CC1CCN(c2ccc(C3=C(Br)COc4cc(C)ccc43)cc2)CC1)OC.
What is the InChIKey of 1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine?
The InChIKey is BEBXUALDGBKNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrNO3/c1-17-4-9-21-23(14-17)30-16-22(26)25(21)19-5-7-20(8-6-19)27-12-10-18(11-13-27)15-24(28-2)29-3/h4-9,14,18,24H,10-13,15-16H2,1-3H3.
What are the key properties of 1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine?
1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine has a molecular weight of 472.42 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-7-methyl-2H-chromen-4-yl)phenyl]-4-(2,2-dimethoxyethyl)piperidine is sourced from PubChem (CID 158789411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).