1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole

C21H25ClN4O — CID 8812925

IUPAC1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
SMILESCCCCN1CN(CCOc2ccc(Cl)cc2)Cn2c1nc1ccccc12
InChIInChI=1S/C21H25ClN4O/c1-2-3-12-25-15-24(13-14-27-18-10-8-17(22)9-11-18)16-26-20-7-5-4-6-19(20)23-21(25)26/h4-11H,2-3,12-16H2,1H3
InChIKeyIRWKXPYWWJAPGJ-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.61
Rot. Bonds7

About 1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole

1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole (PubChem CID 8812925) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole.

Molecular Properties

Compound Name1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
PubChem CID8812925
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
SMILESCCCCN1CN(CCOc2ccc(Cl)cc2)Cn2c1nc1ccccc12
InChIInChI=1S/C21H25ClN4O/c1-2-3-12-25-15-24(13-14-27-18-10-8-17(22)9-11-18)16-26-20-7-5-4-6-19(20)23-21(25)26/h4-11H,2-3,12-16H2,1H3
InChIKeyIRWKXPYWWJAPGJ-UHFFFAOYSA-N
XLogP4.61
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole with MolForge

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Related Compounds

N-[3-(1-butyl-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-3-yl)propyl]-N-methylaniline
CID 8003424
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 16765798
1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium
CID 8812914
1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole
CID 16998683
2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 2772456
1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole
CID 59699119
1-[2-(4-chlorophenoxy)ethyl]benzimidazole
CID 803004
1-[2-(4-chlorophenoxy)ethyl]-2-(trifluoromethyl)benzimidazole
CID 611619
2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
CID 16997111
3-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]propan-1-ol
CID 2945925
4-[2-(1-benzyl-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-3-yl)ethyl]morpholine
CID 8003412
3-butyl-2,4-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazole
CID 5150405

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
The IUPAC name of 1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole (CID 8812925) is 1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole.
What is the SMILES notation for 1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
The canonical SMILES for 1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole is CCCCN1CN(CCOc2ccc(Cl)cc2)Cn2c1nc1ccccc12.
What is the InChIKey of 1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
The InChIKey is IRWKXPYWWJAPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-2-3-12-25-15-24(13-14-27-18-10-8-17(22)9-11-18)16-26-20-7-5-4-6-19(20)23-21(25)26/h4-11H,2-3,12-16H2,1H3.
What are the key properties of 1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole has a molecular weight of 384.91 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole is sourced from PubChem (CID 8812925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).