methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate

C23H27N3O4 — CID 16986685

IUPACmethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CCCNC(=O)COc2cc(C)ccc2C)nc2ccccc21
InChIInChI=1S/C23H27N3O4/c1-16-10-11-17(2)20(13-16)30-15-22(27)24-12-6-9-21-25-18-7-4-5-8-19(18)26(21)14-23(28)29-3/h4-5,7-8,10-11,13H,6,9,12,14-15H2,1-3H3,(H,24,27)
InChIKeyYAQMBZKYRBHLRO-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.95
Rot. Bonds9

About methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate

methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate (PubChem CID 16986685) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
PubChem CID16986685
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namemethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CCCNC(=O)COc2cc(C)ccc2C)nc2ccccc21
InChIInChI=1S/C23H27N3O4/c1-16-10-11-17(2)20(13-16)30-15-22(27)24-12-6-9-21-25-18-7-4-5-8-19(18)26(21)14-23(28)29-3/h4-5,7-8,10-11,13H,6,9,12,14-15H2,1-3H3,(H,24,27)
InChIKeyYAQMBZKYRBHLRO-UHFFFAOYSA-N
XLogP2.95
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986686
2-(2,5-dimethylphenoxy)-N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]acetamide
CID 16986679
2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide
CID 16986572
propan-2-yl 2-[2-[2-[[2-(2,5-dimethylphenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]acetate
CID 16978750
N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide
CID 16986691
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
ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate
CID 16971379
2-(2,5-dimethylphenoxy)-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993020
N-[2-(1-butylbenzimidazol-2-yl)ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16978605
N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16986657
2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 16993131

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate?
The IUPAC name of methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate (CID 16986685) is methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate is COC(=O)Cn1c(CCCNC(=O)COc2cc(C)ccc2C)nc2ccccc21.
What is the InChIKey of methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate?
The InChIKey is YAQMBZKYRBHLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16-10-11-17(2)20(13-16)30-15-22(27)24-12-6-9-21-25-18-7-4-5-8-19(18)26(21)14-23(28)29-3/h4-5,7-8,10-11,13H,6,9,12,14-15H2,1-3H3,(H,24,27).
What are the key properties of methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate?
methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate has a molecular weight of 409.49 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16986685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).