3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline

C20H16IN3O — CID 172640254

IUPAC3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline
SMILESNc1cccc(-n2c(COc3ccc(I)cc3)nc3ccccc32)c1
InChIInChI=1S/C20H16IN3O/c21-14-8-10-17(11-9-14)25-13-20-23-18-6-1-2-7-19(18)24(20)16-5-3-4-15(22)12-16/h1-12H,13,22H2
InChIKeyCZHIUUQICFSINW-UHFFFAOYSA-N
MW441.27 g/mol
LogP4.79
Rot. Bonds4

About 3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline

3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline (PubChem CID 172640254) has the molecular formula C20H16IN3O and a molecular weight of 441.27 g/mol. Its IUPAC name is 3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline.

Molecular Properties

Compound Name3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline
PubChem CID172640254
Molecular FormulaC20H16IN3O
Molecular Weight441.27 g/mol
Exact Mass441.03
IUPAC Name3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline
SMILESNc1cccc(-n2c(COc3ccc(I)cc3)nc3ccccc32)c1
InChIInChI=1S/C20H16IN3O/c21-14-8-10-17(11-9-14)25-13-20-23-18-6-1-2-7-19(18)24(20)16-5-3-4-15(22)12-16/h1-12H,13,22H2
InChIKeyCZHIUUQICFSINW-UHFFFAOYSA-N
XLogP4.79
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline?
The IUPAC name of 3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline (CID 172640254) is 3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline.
What is the SMILES notation for 3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline?
The canonical SMILES for 3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline is Nc1cccc(-n2c(COc3ccc(I)cc3)nc3ccccc32)c1.
What is the InChIKey of 3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline?
The InChIKey is CZHIUUQICFSINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN3O/c21-14-8-10-17(11-9-14)25-13-20-23-18-6-1-2-7-19(18)24(20)16-5-3-4-15(22)12-16/h1-12H,13,22H2.
What are the key properties of 3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline?
3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline has a molecular weight of 441.27 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-iodophenoxy)methyl]benzimidazol-1-yl]aniline is sourced from PubChem (CID 172640254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).