2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole

C25H32ClN3O — CID 20669096

IUPAC2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole
SMILESCc1ccc2c(nc(COc3ccc(Cl)cc3)n2CCCC2CCCN(C)C2)c1C
InChIInChI=1S/C25H32ClN3O/c1-18-8-13-23-25(19(18)2)27-24(17-30-22-11-9-21(26)10-12-22)29(23)15-5-7-20-6-4-14-28(3)16-20/h8-13,20H,4-7,14-17H2,1-3H3
InChIKeyRSOOTFSLTJMROZ-UHFFFAOYSA-N
MW426.00 g/mol
LogP6.01
Rot. Bonds7

About 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole

2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole (PubChem CID 20669096) has the molecular formula C25H32ClN3O and a molecular weight of 426.00 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole
PubChem CID20669096
Molecular FormulaC25H32ClN3O
Molecular Weight426.00 g/mol
Exact Mass425.22
IUPAC Name2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole
SMILESCc1ccc2c(nc(COc3ccc(Cl)cc3)n2CCCC2CCCN(C)C2)c1C
InChIInChI=1S/C25H32ClN3O/c1-18-8-13-23-25(19(18)2)27-24(17-30-22-11-9-21(26)10-12-22)29(23)15-5-7-20-6-4-14-28(3)16-20/h8-13,20H,4-7,14-17H2,1-3H3
InChIKeyRSOOTFSLTJMROZ-UHFFFAOYSA-N
XLogP6.01
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 21188696
tert-butyl 4-[4-[2-[(4-chlorophenoxy)methyl]-4,5-dimethylbenzimidazol-1-yl]butyl]piperidine-1-carboxylate
CID 21188499
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole
CID 21188630
2-[(4-chlorophenoxy)methyl]-4-[3-(1-methylpiperidin-4-yl)propoxy]-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
CID 20669085
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
CID 21188727
tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 70162310
tert-butyl 3-[3-[2-[(4-chlorophenoxy)methyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188665
1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 67634706
2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
CID 10625561
2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole
CID 20669101
2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 10649407
tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188643

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole (CID 20669096) is 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole is Cc1ccc2c(nc(COc3ccc(Cl)cc3)n2CCCC2CCCN(C)C2)c1C.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole?
The InChIKey is RSOOTFSLTJMROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O/c1-18-8-13-23-25(19(18)2)27-24(17-30-22-11-9-21(26)10-12-22)29(23)15-5-7-20-6-4-14-28(3)16-20/h8-13,20H,4-7,14-17H2,1-3H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole?
2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole has a molecular weight of 426.00 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole is sourced from PubChem (CID 20669096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).