1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole

C21H24N6O3 — CID 102363409

IUPAC1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole
SMILESCOc1c(Cn2ccnc2)c(OC)c(Cn2ccnc2)c(OC)c1Cn1ccnc1
InChIInChI=1S/C21H24N6O3/c1-28-19-16(10-25-7-4-22-13-25)20(29-2)18(12-27-9-6-24-15-27)21(30-3)17(19)11-26-8-5-23-14-26/h4-9,13-15H,10-12H2,1-3H3
InChIKeyJZTKBTASJIPYJH-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.45
Rot. Bonds9

About 1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole

1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole (PubChem CID 102363409) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole.

Molecular Properties

Compound Name1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole
PubChem CID102363409
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole
SMILESCOc1c(Cn2ccnc2)c(OC)c(Cn2ccnc2)c(OC)c1Cn1ccnc1
InChIInChI=1S/C21H24N6O3/c1-28-19-16(10-25-7-4-22-13-25)20(29-2)18(12-27-9-6-24-15-27)21(30-3)17(19)11-26-8-5-23-14-26/h4-9,13-15H,10-12H2,1-3H3
InChIKeyJZTKBTASJIPYJH-UHFFFAOYSA-N
XLogP2.45
TPSA81.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 53322953
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CID 10678140
1-[(2,5-dimethoxyphenyl)methyl]imidazole
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1-[(4-chloro-2-methoxyphenyl)methyl]imidazole
CID 69219836
1-(2-methoxyethyl)imidazole
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bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone
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N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline
CID 61494818
3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
CID 53350504
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1-benzylimidazole;chloro hypochlorite;selane
CID 175250503

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole?
The IUPAC name of 1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole (CID 102363409) is 1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole.
What is the SMILES notation for 1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole?
The canonical SMILES for 1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole is COc1c(Cn2ccnc2)c(OC)c(Cn2ccnc2)c(OC)c1Cn1ccnc1.
What is the InChIKey of 1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole?
The InChIKey is JZTKBTASJIPYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-28-19-16(10-25-7-4-22-13-25)20(29-2)18(12-27-9-6-24-15-27)21(30-3)17(19)11-26-8-5-23-14-26/h4-9,13-15H,10-12H2,1-3H3.
What are the key properties of 1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole?
1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole has a molecular weight of 408.46 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole is sourced from PubChem (CID 102363409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).