2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one

C31H49BrN4O2 — CID 54505178

IUPAC2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one
SMILESCC.CC.CC.Cn1c(=O)n(C2CCNCC2)c2ccccc21.O=C1c2ccccc2CN1CCCCBr
InChIInChI=1S/C13H17N3O.C12H14BrNO.3C2H6/c1-15-11-4-2-3-5-12(11)16(13(15)17)10-6-8-14-9-7-10;13-7-3-4-8-14-9-10-5-1-2-6-11(10)12(14)15;3*1-2/h2-5,10,14H,6-9H2,1H3;1-2,5-6H,3-4,7-9H2;3*1-2H3
InChIKeyYFEHTHKTQORDOG-UHFFFAOYSA-N
MW589.66 g/mol
LogP7.16
Rot. Bonds5

About 2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one

2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one (PubChem CID 54505178) has the molecular formula C31H49BrN4O2 and a molecular weight of 589.66 g/mol. Its IUPAC name is 2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one.

Molecular Properties

Compound Name2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one
PubChem CID54505178
Molecular FormulaC31H49BrN4O2
Molecular Weight589.66 g/mol
Exact Mass588.30
IUPAC Name2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one
SMILESCC.CC.CC.Cn1c(=O)n(C2CCNCC2)c2ccccc21.O=C1c2ccccc2CN1CCCCBr
InChIInChI=1S/C13H17N3O.C12H14BrNO.3C2H6/c1-15-11-4-2-3-5-12(11)16(13(15)17)10-6-8-14-9-7-10;13-7-3-4-8-14-9-10-5-1-2-6-11(10)12(14)15;3*1-2/h2-5,10,14H,6-9H2,1H3;1-2,5-6H,3-4,7-9H2;3*1-2H3
InChIKeyYFEHTHKTQORDOG-UHFFFAOYSA-N
XLogP7.16
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one 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 2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one?
The IUPAC name of 2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one (CID 54505178) is 2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one.
What is the SMILES notation for 2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one?
The canonical SMILES for 2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one is CC.CC.CC.Cn1c(=O)n(C2CCNCC2)c2ccccc21.O=C1c2ccccc2CN1CCCCBr.
What is the InChIKey of 2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one?
The InChIKey is YFEHTHKTQORDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.C12H14BrNO.3C2H6/c1-15-11-4-2-3-5-12(11)16(13(15)17)10-6-8-14-9-7-10;13-7-3-4-8-14-9-10-5-1-2-6-11(10)12(14)15;3*1-2/h2-5,10,14H,6-9H2,1H3;1-2,5-6H,3-4,7-9H2;3*1-2H3.
What are the key properties of 2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one?
2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one has a molecular weight of 589.66 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-3H-isoindol-1-one;ethane;1-methyl-3-piperidin-4-ylbenzimidazol-2-one is sourced from PubChem (CID 54505178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).