6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole

C21H23Cl2N3O2 — CID 129457203

IUPAC6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole
SMILESCOC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C21H23Cl2N3O2/c1-27-21(13-28-16-3-4-17(22)18(23)11-16)6-8-26(9-7-21)12-15-2-5-19-20(10-15)25-14-24-19/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,24,25)
InChIKeyONOUDEUOTQFRIO-UHFFFAOYSA-N
MW420.34 g/mol
LogP4.93
Rot. Bonds6

About 6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole

6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole (PubChem CID 129457203) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is 6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole
PubChem CID129457203
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole
SMILESCOC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C21H23Cl2N3O2/c1-27-21(13-28-16-3-4-17(22)18(23)11-16)6-8-26(9-7-21)12-15-2-5-19-20(10-15)25-14-24-19/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,24,25)
InChIKeyONOUDEUOTQFRIO-UHFFFAOYSA-N
XLogP4.93
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole?
The IUPAC name of 6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole (CID 129457203) is 6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole is COC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of 6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole?
The InChIKey is ONOUDEUOTQFRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-27-21(13-28-16-3-4-17(22)18(23)11-16)6-8-26(9-7-21)12-15-2-5-19-20(10-15)25-14-24-19/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,24,25).
What are the key properties of 6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole?
6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole has a molecular weight of 420.34 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3,4-dichlorophenoxy)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 129457203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).