2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol

C23H21N3O2 — CID 1218144

IUPAC2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol
SMILESCCOc1ccc(C=Nc2nc3ccccc3n2Cc2ccccc2)c(O)c1
InChIInChI=1S/C23H21N3O2/c1-2-28-19-13-12-18(22(27)14-19)15-24-23-25-20-10-6-7-11-21(20)26(23)16-17-8-4-3-5-9-17/h3-15,27H,2,16H2,1H3
InChIKeyPKJCNYIVKJZQPA-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.94
Rot. Bonds6

About 2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol

2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol (PubChem CID 1218144) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol.

Molecular Properties

Compound Name2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol
PubChem CID1218144
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol
SMILESCCOc1ccc(C=Nc2nc3ccccc3n2Cc2ccccc2)c(O)c1
InChIInChI=1S/C23H21N3O2/c1-2-28-19-13-12-18(22(27)14-19)15-24-23-25-20-10-6-7-11-21(20)26(23)16-17-8-4-3-5-9-17/h3-15,27H,2,16H2,1H3
InChIKeyPKJCNYIVKJZQPA-UHFFFAOYSA-N
XLogP4.94
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol?
The IUPAC name of 2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol (CID 1218144) is 2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol.
What is the SMILES notation for 2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol?
The canonical SMILES for 2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol is CCOc1ccc(C=Nc2nc3ccccc3n2Cc2ccccc2)c(O)c1.
What is the InChIKey of 2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol?
The InChIKey is PKJCNYIVKJZQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-2-28-19-13-12-18(22(27)14-19)15-24-23-25-20-10-6-7-11-21(20)26(23)16-17-8-4-3-5-9-17/h3-15,27H,2,16H2,1H3.
What are the key properties of 2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol?
2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol has a molecular weight of 371.44 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol is sourced from PubChem (CID 1218144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).