[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate

C20H22N2O4 — CID 95787306

IUPAC[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)c2nc3ccccc3n2C)ccc1OC
InChIInChI=1S/C20H22N2O4/c1-5-25-18-12-14(10-11-17(18)24-4)20(23)26-13(2)19-21-15-8-6-7-9-16(15)22(19)3/h6-13H,5H2,1-4H3/t13-/m0/s1
InChIKeyWLCWGSXPTFOHJP-ZDUSSCGKSA-N
MW354.41 g/mol
LogP3.90
Rot. Bonds6

About [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate

[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate (PubChem CID 95787306) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
PubChem CID95787306
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)c2nc3ccccc3n2C)ccc1OC
InChIInChI=1S/C20H22N2O4/c1-5-25-18-12-14(10-11-17(18)24-4)20(23)26-13(2)19-21-15-8-6-7-9-16(15)22(19)3/h6-13H,5H2,1-4H3/t13-/m0/s1
InChIKeyWLCWGSXPTFOHJP-ZDUSSCGKSA-N
XLogP3.90
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 135745967
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate
CID 40656243
1-(1-methylbenzimidazol-2-yl)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 71866323
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7630583
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 17009937
3,4-dimethoxy-N-[1-(1-undecylbenzimidazol-2-yl)ethyl]benzamide
CID 17009941
(S)-(4-ethoxyphenyl)-(1-methylbenzimidazol-2-yl)methanol
CID 797340
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
(R)-(4-ethoxyphenyl)-(1-methylbenzimidazol-2-yl)methanol
CID 797343
2-(4-ethoxyphenyl)-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 95772905
3,4,5-triethoxy-N-[(1-methylbenzimidazol-2-yl)-phenylmethyl]benzamide
CID 60588886

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate (CID 95787306) is [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)O[C@@H](C)c2nc3ccccc3n2C)ccc1OC.
What is the InChIKey of [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is WLCWGSXPTFOHJP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-5-25-18-12-14(10-11-17(18)24-4)20(23)26-13(2)19-21-15-8-6-7-9-16(15)22(19)3/h6-13H,5H2,1-4H3/t13-/m0/s1.
What are the key properties of [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate?
[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 354.41 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 95787306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).