[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate

C22H25N3O4 — CID 33333737

IUPAC[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate
SMILESCCc1nc2ccccc2n1CC(=O)OCC(=O)NCCOc1cccc(C)c1
InChIInChI=1S/C22H25N3O4/c1-3-20-24-18-9-4-5-10-19(18)25(20)14-22(27)29-15-21(26)23-11-12-28-17-8-6-7-16(2)13-17/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,23,26)
InChIKeyICNLSURIFGRIGE-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.65
Rot. Bonds9

About [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate

[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate (PubChem CID 33333737) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate
PubChem CID33333737
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate
SMILESCCc1nc2ccccc2n1CC(=O)OCC(=O)NCCOc1cccc(C)c1
InChIInChI=1S/C22H25N3O4/c1-3-20-24-18-9-4-5-10-19(18)25(20)14-22(27)29-15-21(26)23-11-12-28-17-8-6-7-16(2)13-17/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,23,26)
InChIKeyICNLSURIFGRIGE-UHFFFAOYSA-N
XLogP2.65
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.65
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

N-butyl-2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]acetamide
CID 17031952
N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
CID 16986299
2-(2-ethylbenzimidazol-1-yl)-N-[4-(4-methylphenoxy)butyl]acetamide
CID 55799713
N-[5-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide
CID 16992920
2-(2,5-dimethylphenoxy)-N-[2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978686
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 29361749
2-(2-ethylbenzimidazol-1-yl)-N-(2-naphthalen-1-yloxyethyl)acetamide
CID 55889267
ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986686
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 39797454
ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate
CID 16971379
2-(4-chlorophenoxy)-N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
CID 16986490
2-(4-methoxyphenyl)-N-[2-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979669

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate?
The IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate (CID 33333737) is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate.
What is the SMILES notation for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate?
The canonical SMILES for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate is CCc1nc2ccccc2n1CC(=O)OCC(=O)NCCOc1cccc(C)c1.
What is the InChIKey of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate?
The InChIKey is ICNLSURIFGRIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-3-20-24-18-9-4-5-10-19(18)25(20)14-22(27)29-15-21(26)23-11-12-28-17-8-6-7-16(2)13-17/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,23,26).
What are the key properties of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate?
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate has a molecular weight of 395.46 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate is sourced from PubChem (CID 33333737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).