5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C20H21Br2N3O — CID 130431389

IUPAC5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(c1ccc(Br)cc1)N1CCC(n2c(=O)[nH]c3ccc(Br)cc32)CC1
InChIInChI=1S/C20H21Br2N3O/c1-13(14-2-4-15(21)5-3-14)24-10-8-17(9-11-24)25-19-12-16(22)6-7-18(19)23-20(25)26/h2-7,12-13,17H,8-11H2,1H3,(H,23,26)
InChIKeyGPXJERKBGNMAGI-UHFFFAOYSA-N
MW479.22 g/mol
LogP5.25
Rot. Bonds3

About 5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one

5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 130431389) has the molecular formula C20H21Br2N3O and a molecular weight of 479.22 g/mol. Its IUPAC name is 5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID130431389
Molecular FormulaC20H21Br2N3O
Molecular Weight479.22 g/mol
Exact Mass477.01
IUPAC Name5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(c1ccc(Br)cc1)N1CCC(n2c(=O)[nH]c3ccc(Br)cc32)CC1
InChIInChI=1S/C20H21Br2N3O/c1-13(14-2-4-15(21)5-3-14)24-10-8-17(9-11-24)25-19-12-16(22)6-7-18(19)23-20(25)26/h2-7,12-13,17H,8-11H2,1H3,(H,23,26)
InChIKeyGPXJERKBGNMAGI-UHFFFAOYSA-N
XLogP5.25
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.22
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 130431389) is 5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(c1ccc(Br)cc1)N1CCC(n2c(=O)[nH]c3ccc(Br)cc32)CC1.
What is the InChIKey of 5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is GPXJERKBGNMAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2N3O/c1-13(14-2-4-15(21)5-3-14)24-10-8-17(9-11-24)25-19-12-16(22)6-7-18(19)23-20(25)26/h2-7,12-13,17H,8-11H2,1H3,(H,23,26).
What are the key properties of 5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 479.22 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 130431389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).