1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde

C19H20N2O2 — CID 17010563

IUPAC1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde
SMILESCc1cc(C)cc(OCCCn2c(C=O)nc3ccccc32)c1
InChIInChI=1S/C19H20N2O2/c1-14-10-15(2)12-16(11-14)23-9-5-8-21-18-7-4-3-6-17(18)20-19(21)13-22/h3-4,6-7,10-13H,5,8-9H2,1-2H3
InChIKeyLEXYWPGQARDSHX-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.93
Rot. Bonds6

About 1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde

1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde (PubChem CID 17010563) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde
PubChem CID17010563
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde
SMILESCc1cc(C)cc(OCCCn2c(C=O)nc3ccccc32)c1
InChIInChI=1S/C19H20N2O2/c1-14-10-15(2)12-16(11-14)23-9-5-8-21-18-7-4-3-6-17(18)20-19(21)13-22/h3-4,6-7,10-13H,5,8-9H2,1-2H3
InChIKeyLEXYWPGQARDSHX-UHFFFAOYSA-N
XLogP3.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole
CID 16999834
1-[3-(3,5-dimethylphenoxy)propyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001345
1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde
CID 17010575
1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole
CID 16996565
1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997760
[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995174
2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
CID 16997111
1-(3-naphthalen-2-yloxypropyl)-2-[(E)-2-phenylethenyl]benzimidazole
CID 18879224
N-[2-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16975009
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]benzimidazole-2-carbaldehyde
CID 15072145
N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987900
N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981475

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde?
The IUPAC name of 1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde (CID 17010563) is 1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde.
What is the SMILES notation for 1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde?
The canonical SMILES for 1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde is Cc1cc(C)cc(OCCCn2c(C=O)nc3ccccc32)c1.
What is the InChIKey of 1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde?
The InChIKey is LEXYWPGQARDSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-14-10-15(2)12-16(11-14)23-9-5-8-21-18-7-4-3-6-17(18)20-19(21)13-22/h3-4,6-7,10-13H,5,8-9H2,1-2H3.
What are the key properties of 1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde?
1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde has a molecular weight of 308.38 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde is sourced from PubChem (CID 17010563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).