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

C24H29N3O4 — CID 16986686

IUPACethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(CCCNC(=O)COc2cc(C)ccc2C)nc2ccccc21
InChIInChI=1S/C24H29N3O4/c1-4-30-24(29)15-27-20-9-6-5-8-19(20)26-22(27)10-7-13-25-23(28)16-31-21-14-17(2)11-12-18(21)3/h5-6,8-9,11-12,14H,4,7,10,13,15-16H2,1-3H3,(H,25,28)
InChIKeyHMWFLOHASPJJHW-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.34
Rot. Bonds10

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

ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate (PubChem CID 16986686) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
PubChem CID16986686
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nameethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(CCCNC(=O)COc2cc(C)ccc2C)nc2ccccc21
InChIInChI=1S/C24H29N3O4/c1-4-30-24(29)15-27-20-9-6-5-8-19(20)26-22(27)10-7-13-25-23(28)16-31-21-14-17(2)11-12-18(21)3/h5-6,8-9,11-12,14H,4,7,10,13,15-16H2,1-3H3,(H,25,28)
InChIKeyHMWFLOHASPJJHW-UHFFFAOYSA-N
XLogP3.34
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.34
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

methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986685
ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate
CID 16971379
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-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]acetamide
CID 16986679
2-(2,5-dimethylphenoxy)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide
CID 16993008
propan-2-yl 2-[2-[2-[[2-(2,5-dimethylphenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]acetate
CID 16978750
2-(2,5-dimethylphenoxy)-N-[5-(1-octylbenzimidazol-2-yl)pentyl]acetamide
CID 16993007
ethyl 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetate
CID 16998057
N-[2-(1-butylbenzimidazol-2-yl)ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16978605
2-(2,5-dimethylphenoxy)-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]acetamide
CID 16986572
2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 16993131
2-(2,5-dimethylphenoxy)-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993020

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate (CID 16986686) is ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate is CCOC(=O)Cn1c(CCCNC(=O)COc2cc(C)ccc2C)nc2ccccc21.
What is the InChIKey of ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate?
The InChIKey is HMWFLOHASPJJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-30-24(29)15-27-20-9-6-5-8-19(20)26-22(27)10-7-13-25-23(28)16-31-21-14-17(2)11-12-18(21)3/h5-6,8-9,11-12,14H,4,7,10,13,15-16H2,1-3H3,(H,25,28).
What are the key properties of ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate?
ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate has a molecular weight of 423.51 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16986686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).