2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide

C28H31N3O3 — CID 16986572

IUPAC2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide
SMILESCOc1ccc(Cn2c(CCCNC(=O)COc3cc(C)ccc3C)nc3ccccc32)cc1
InChIInChI=1S/C28H31N3O3/c1-20-10-11-21(2)26(17-20)34-19-28(32)29-16-6-9-27-30-24-7-4-5-8-25(24)31(27)18-22-12-14-23(33-3)15-13-22/h4-5,7-8,10-15,17H,6,9,16,18-19H2,1-3H3,(H,29,32)
InChIKeyLCMAVMUAOCFCSM-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.84
Rot. Bonds10

About 2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide

2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide (PubChem CID 16986572) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide
PubChem CID16986572
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide
SMILESCOc1ccc(Cn2c(CCCNC(=O)COc3cc(C)ccc3C)nc3ccccc32)cc1
InChIInChI=1S/C28H31N3O3/c1-20-10-11-21(2)26(17-20)34-19-28(32)29-16-6-9-27-30-24-7-4-5-8-25(24)31(27)18-22-12-14-23(33-3)15-13-22/h4-5,7-8,10-15,17H,6,9,16,18-19H2,1-3H3,(H,29,32)
InChIKeyLCMAVMUAOCFCSM-UHFFFAOYSA-N
XLogP4.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986685
2-(2,5-dimethylphenoxy)-N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978697
N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16986657
2-(2,5-dimethylphenoxy)-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993020
2-(2,5-dimethylphenoxy)-N-[2-[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978639
ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986686
2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993088
N-[2-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 16979605
2-(4-chlorophenoxy)-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993200
2-(2,5-dimethylphenoxy)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide
CID 16993008
2-(2,5-dimethylphenoxy)-N-[5-(1-octylbenzimidazol-2-yl)pentyl]acetamide
CID 16993007
2-(2,5-dimethylphenoxy)-N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]acetamide
CID 16986679

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide (CID 16986572) is 2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide is COc1ccc(Cn2c(CCCNC(=O)COc3cc(C)ccc3C)nc3ccccc32)cc1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide?
The InChIKey is LCMAVMUAOCFCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-20-10-11-21(2)26(17-20)34-19-28(32)29-16-6-9-27-30-24-7-4-5-8-25(24)31(27)18-22-12-14-23(33-3)15-13-22/h4-5,7-8,10-15,17H,6,9,16,18-19H2,1-3H3,(H,29,32).
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide?
2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide has a molecular weight of 457.57 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16986572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).