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

C22H25N3O4 — CID 16971379

IUPACethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(CNC(=O)COc2cc(C)ccc2C)nc2ccccc21
InChIInChI=1S/C22H25N3O4/c1-4-28-22(27)13-25-18-8-6-5-7-17(18)24-20(25)12-23-21(26)14-29-19-11-15(2)9-10-16(19)3/h5-11H,4,12-14H2,1-3H3,(H,23,26)
InChIKeyTZQXMWWWIXBSQL-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.91
Rot. Bonds8

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

ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate (PubChem CID 16971379) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate
PubChem CID16971379
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(CNC(=O)COc2cc(C)ccc2C)nc2ccccc21
InChIInChI=1S/C22H25N3O4/c1-4-28-22(27)13-25-18-8-6-5-7-17(18)24-20(25)12-23-21(26)14-29-19-11-15(2)9-10-16(19)3/h5-11H,4,12-14H2,1-3H3,(H,23,26)
InChIKeyTZQXMWWWIXBSQL-UHFFFAOYSA-N
XLogP2.91
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]acetamide
CID 16971234
ethyl 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetate
CID 16998057
2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 16971361
propan-2-yl 2-[2-[2-[[2-(2,5-dimethylphenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]acetate
CID 16978750
methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986685
2-(2,4-dimethylphenoxy)-N-[(1-ethylbenzimidazol-2-yl)methyl]acetamide
CID 18116677
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-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 16971352
2-(2,5-dimethylphenoxy)-N-[[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
CID 16971317
N-[2-(1-butylbenzimidazol-2-yl)ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16978605
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 ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate (CID 16971379) is ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate is CCOC(=O)Cn1c(CNC(=O)COc2cc(C)ccc2C)nc2ccccc21.
What is the InChIKey of ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate?
The InChIKey is TZQXMWWWIXBSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-28-22(27)13-25-18-8-6-5-7-17(18)24-20(25)12-23-21(26)14-29-19-11-15(2)9-10-16(19)3/h5-11H,4,12-14H2,1-3H3,(H,23,26).
What are the key properties of ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate?
ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate has a molecular weight of 395.46 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16971379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).