1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium

C21H26ClN4+ — CID 7996921

IUPAC1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium
SMILESCCCCN1C[NH+](CCc2cccc(Cl)c2)Cn2c1nc1ccccc12
InChIInChI=1S/C21H25ClN4/c1-2-3-12-25-15-24(13-11-17-7-6-8-18(22)14-17)16-26-20-10-5-4-9-19(20)23-21(25)26/h4-10,14H,2-3,11-13,15-16H2,1H3/p+1
InChIKeyBWOIVGVHWWPUQJ-UHFFFAOYSA-O
MW369.92 g/mol
LogP3.35
Rot. Bonds6

About 1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium

1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium (PubChem CID 7996921) has the molecular formula C21H26ClN4+ and a molecular weight of 369.92 g/mol. Its IUPAC name is 1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium
PubChem CID7996921
Molecular FormulaC21H26ClN4+
Molecular Weight369.92 g/mol
Exact Mass369.18
IUPAC Name1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium
SMILESCCCCN1C[NH+](CCc2cccc(Cl)c2)Cn2c1nc1ccccc12
InChIInChI=1S/C21H25ClN4/c1-2-3-12-25-15-24(13-11-17-7-6-8-18(22)14-17)16-26-20-10-5-4-9-19(20)23-21(25)26/h4-10,14H,2-3,11-13,15-16H2,1H3/p+1
InChIKeyBWOIVGVHWWPUQJ-UHFFFAOYSA-O
XLogP3.35
TPSA25.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium with MolForge

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Related Compounds

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-butyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium
CID 8003384
(2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol
CID 8003393
3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 8003421
(2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol
CID 8003394
1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 8812925
2-(3-chlorophenyl)-1-octylbenzimidazole
CID 17001958
1-chloro-3-octylbenzene
CID 11458768
N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-methylbutan-1-amine
CID 134084372
N-[3-(1-butyl-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-3-yl)propyl]-N-methylaniline
CID 8003424
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
1-[(3-chlorophenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole
CID 20930565

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium?
The IUPAC name of 1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium (CID 7996921) is 1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium.
What is the SMILES notation for 1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium?
The canonical SMILES for 1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium is CCCCN1C[NH+](CCc2cccc(Cl)c2)Cn2c1nc1ccccc12.
What is the InChIKey of 1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium?
The InChIKey is BWOIVGVHWWPUQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25ClN4/c1-2-3-12-25-15-24(13-11-17-7-6-8-18(22)14-17)16-26-20-10-5-4-9-19(20)23-21(25)26/h4-10,14H,2-3,11-13,15-16H2,1H3/p+1.
What are the key properties of 1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium?
1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium has a molecular weight of 369.92 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium is sourced from PubChem (CID 7996921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).