1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one

C20H21F3N2O3 — CID 138735576

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one
SMILESCCOc1cc(Cn2c(=O)n(CC)c3cc(C(F)(F)F)ccc32)ccc1OC
InChIInChI=1S/C20H21F3N2O3/c1-4-24-16-11-14(20(21,22)23)7-8-15(16)25(19(24)26)12-13-6-9-17(27-3)18(10-13)28-5-2/h6-11H,4-5,12H2,1-3H3
InChIKeyDZJZCNJSMWFOPC-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.30
Rot. Bonds6

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one (PubChem CID 138735576) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one
PubChem CID138735576
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one
SMILESCCOc1cc(Cn2c(=O)n(CC)c3cc(C(F)(F)F)ccc32)ccc1OC
InChIInChI=1S/C20H21F3N2O3/c1-4-24-16-11-14(20(21,22)23)7-8-15(16)25(19(24)26)12-13-6-9-17(27-3)18(10-13)28-5-2/h6-11H,4-5,12H2,1-3H3
InChIKeyDZJZCNJSMWFOPC-UHFFFAOYSA-N
XLogP4.30
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one
CID 142292038
3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane
CID 142292037
3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one
CID 11201759
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one
CID 18509884
[2-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]cyclopentyl] acetate
CID 18509864
2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate
CID 138734155
tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 18509669
1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 167490981
3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63812375
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3,4-dimethoxybenzamide
CID 1251443
1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane
CID 142291989
tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 70016402

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one (CID 138735576) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one is CCOc1cc(Cn2c(=O)n(CC)c3cc(C(F)(F)F)ccc32)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one?
The InChIKey is DZJZCNJSMWFOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-4-24-16-11-14(20(21,22)23)7-8-15(16)25(19(24)26)12-13-6-9-17(27-3)18(10-13)28-5-2/h6-11H,4-5,12H2,1-3H3.
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one has a molecular weight of 394.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one is sourced from PubChem (CID 138735576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).