2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol

C22H23N3O3 — CID 20585749

IUPAC2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol
SMILES[C-]#[N+]c1ccc2c(c1)nc(COc1ccc(OC3CCCC3)cc1)n2CCO
InChIInChI=1S/C22H23N3O3/c1-23-16-6-11-21-20(14-16)24-22(25(21)12-13-26)15-27-17-7-9-19(10-8-17)28-18-4-2-3-5-18/h6-11,14,18,26H,2-5,12-13,15H2
InChIKeyRGNNGSJQAZLYNT-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.48
Rot. Bonds7

About 2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol

2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol (PubChem CID 20585749) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol
PubChem CID20585749
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol
SMILES[C-]#[N+]c1ccc2c(c1)nc(COc1ccc(OC3CCCC3)cc1)n2CCO
InChIInChI=1S/C22H23N3O3/c1-23-16-6-11-21-20(14-16)24-22(25(21)12-13-26)15-27-17-7-9-19(10-8-17)28-18-4-2-3-5-18/h6-11,14,18,26H,2-5,12-13,15H2
InChIKeyRGNNGSJQAZLYNT-UHFFFAOYSA-N
XLogP4.48
TPSA60.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol?
The IUPAC name of 2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol (CID 20585749) is 2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol?
The canonical SMILES for 2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol is [C-]#[N+]c1ccc2c(c1)nc(COc1ccc(OC3CCCC3)cc1)n2CCO.
What is the InChIKey of 2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol?
The InChIKey is RGNNGSJQAZLYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-23-16-6-11-21-20(14-16)24-22(25(21)12-13-26)15-27-17-7-9-19(10-8-17)28-18-4-2-3-5-18/h6-11,14,18,26H,2-5,12-13,15H2.
What are the key properties of 2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol?
2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol has a molecular weight of 377.44 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol is sourced from PubChem (CID 20585749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).