1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one

C29H34N4O3 — CID 42618262

IUPAC1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one
SMILESCOc1ccc(-n2c(=O)n(CCCCN3CCN(c4ccccc4OC)CC3)c3ccccc32)cc1
InChIInChI=1S/C29H34N4O3/c1-35-24-15-13-23(14-16-24)33-26-10-4-3-9-25(26)32(29(33)34)18-8-7-17-30-19-21-31(22-20-30)27-11-5-6-12-28(27)36-2/h3-6,9-16H,7-8,17-22H2,1-2H3
InChIKeyFIHNXIKXLNUWCB-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.41
Rot. Bonds9

About 1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one

1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one (PubChem CID 42618262) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one
PubChem CID42618262
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one
SMILESCOc1ccc(-n2c(=O)n(CCCCN3CCN(c4ccccc4OC)CC3)c3ccccc32)cc1
InChIInChI=1S/C29H34N4O3/c1-35-24-15-13-23(14-16-24)33-26-10-4-3-9-25(26)32(29(33)34)18-8-7-17-30-19-21-31(22-20-30)27-11-5-6-12-28(27)36-2/h3-6,9-16H,7-8,17-22H2,1-2H3
InChIKeyFIHNXIKXLNUWCB-UHFFFAOYSA-N
XLogP4.41
TPSA51.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one (CID 42618262) is 1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one is COc1ccc(-n2c(=O)n(CCCCN3CCN(c4ccccc4OC)CC3)c3ccccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one?
The InChIKey is FIHNXIKXLNUWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-35-24-15-13-23(14-16-24)33-26-10-4-3-9-25(26)32(29(33)34)18-8-7-17-30-19-21-31(22-20-30)27-11-5-6-12-28(27)36-2/h3-6,9-16H,7-8,17-22H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one?
1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one has a molecular weight of 486.62 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzimidazol-2-one is sourced from PubChem (CID 42618262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).