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

C23H31N4O+ — CID 8003384

IUPAC1-butyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium
SMILESCCCCN1C[NH+](CCc2cc(C)ccc2OC)Cn2c1nc1ccccc12
InChIInChI=1S/C23H30N4O/c1-4-5-13-26-16-25(14-12-19-15-18(2)10-11-22(19)28-3)17-27-21-9-7-6-8-20(21)24-23(26)27/h6-11,15H,4-5,12-14,16-17H2,1-3H3/p+1
InChIKeyNARCFXNWRSTPIO-UHFFFAOYSA-O
MW379.53 g/mol
LogP3.02
Rot. Bonds7

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

1-butyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium (PubChem CID 8003384) has the molecular formula C23H31N4O+ and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-butyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium
PubChem CID8003384
Molecular FormulaC23H31N4O+
Molecular Weight379.53 g/mol
Exact Mass379.25
IUPAC Name1-butyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium
SMILESCCCCN1C[NH+](CCc2cc(C)ccc2OC)Cn2c1nc1ccccc12
InChIInChI=1S/C23H30N4O/c1-4-5-13-26-16-25(14-12-19-15-18(2)10-11-22(19)28-3)17-27-21-9-7-6-8-20(21)24-23(26)27/h6-11,15H,4-5,12-14,16-17H2,1-3H3/p+1
InChIKeyNARCFXNWRSTPIO-UHFFFAOYSA-O
XLogP3.02
TPSA34.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium
CID 8812914
2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline
CID 20650417
1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 8812925
1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane
CID 142160854
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
2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
CID 17001460
2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 3124397
1-butyl-2-[1-(3-methylphenoxy)ethyl]benzimidazole
CID 18877810
1-butyl-2-(3-methoxyphenyl)benzimidazole
CID 17001670
1-[2-(2-methoxy-5-methylphenyl)ethyl]piperazine
CID 82083196

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium?
The IUPAC name of 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) is 1-butyl-3-[2-(2-methoxy-5-methylphenyl)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-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium?
The canonical SMILES for 1-butyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium is CCCCN1C[NH+](CCc2cc(C)ccc2OC)Cn2c1nc1ccccc12.
What is the InChIKey of 1-butyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium?
The InChIKey is NARCFXNWRSTPIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N4O/c1-4-5-13-26-16-25(14-12-19-15-18(2)10-11-22(19)28-3)17-27-21-9-7-6-8-20(21)24-23(26)27/h6-11,15H,4-5,12-14,16-17H2,1-3H3/p+1.
What are the key properties of 1-butyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium?
1-butyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium has a molecular weight of 379.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium is sourced from PubChem (CID 8003384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).