2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide

C28H32N6O2 — CID 4901695

IUPAC2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccn4)CC2)n3C)c1
InChIInChI=1S/C28H32N6O2/c1-21-6-5-7-23(18-21)36-20-28(35)30-22-9-10-25-24(19-22)31-27(32(25)2)11-13-33-14-16-34(17-15-33)26-8-3-4-12-29-26/h3-10,12,18-19H,11,13-17,20H2,1-2H3,(H,30,35)
InChIKeyXCJPJGRAQMWXSA-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.66
Rot. Bonds8

About 2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide

2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide (PubChem CID 4901695) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide
PubChem CID4901695
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccn4)CC2)n3C)c1
InChIInChI=1S/C28H32N6O2/c1-21-6-5-7-23(18-21)36-20-28(35)30-22-9-10-25-24(19-22)31-27(32(25)2)11-13-33-14-16-34(17-15-33)26-8-3-4-12-29-26/h3-10,12,18-19H,11,13-17,20H2,1-2H3,(H,30,35)
InChIKeyXCJPJGRAQMWXSA-UHFFFAOYSA-N
XLogP3.66
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide?
The IUPAC name of 2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide (CID 4901695) is 2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide is Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccn4)CC2)n3C)c1.
What is the InChIKey of 2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide?
The InChIKey is XCJPJGRAQMWXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-21-6-5-7-23(18-21)36-20-28(35)30-22-9-10-25-24(19-22)31-27(32(25)2)11-13-33-14-16-34(17-15-33)26-8-3-4-12-29-26/h3-10,12,18-19H,11,13-17,20H2,1-2H3,(H,30,35).
What are the key properties of 2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide?
2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide has a molecular weight of 484.60 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide is sourced from PubChem (CID 4901695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).