1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde

C21H17N3O2 — CID 87461546

IUPAC1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde
SMILESO=Cc1ccc2c(c1)ncn2-c1cccc(COCc2cccnc2)c1
InChIInChI=1S/C21H17N3O2/c25-12-16-6-7-21-20(10-16)23-15-24(21)19-5-1-3-17(9-19)13-26-14-18-4-2-8-22-11-18/h1-12,15H,13-14H2
InChIKeyCBHMXHKTVLAPGT-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.95
Rot. Bonds6

About 1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde

1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde (PubChem CID 87461546) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde
PubChem CID87461546
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde
SMILESO=Cc1ccc2c(c1)ncn2-c1cccc(COCc2cccnc2)c1
InChIInChI=1S/C21H17N3O2/c25-12-16-6-7-21-20(10-16)23-15-24(21)19-5-1-3-17(9-19)13-26-14-18-4-2-8-22-11-18/h1-12,15H,13-14H2
InChIKeyCBHMXHKTVLAPGT-UHFFFAOYSA-N
XLogP3.95
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde?
The IUPAC name of 1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde (CID 87461546) is 1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde.
What is the SMILES notation for 1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde?
The canonical SMILES for 1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde is O=Cc1ccc2c(c1)ncn2-c1cccc(COCc2cccnc2)c1.
What is the InChIKey of 1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde?
The InChIKey is CBHMXHKTVLAPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c25-12-16-6-7-21-20(10-16)23-15-24(21)19-5-1-3-17(9-19)13-26-14-18-4-2-8-22-11-18/h1-12,15H,13-14H2.
What are the key properties of 1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde?
1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde has a molecular weight of 343.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde is sourced from PubChem (CID 87461546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).