2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole

C24H30ClN3O — CID 21188696

IUPAC2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole
SMILESCc1ccc2c(nc(COc3ccc(Cl)cc3)n2CCCC2CCCNC2)c1C
InChIInChI=1S/C24H30ClN3O/c1-17-7-12-22-24(18(17)2)27-23(16-29-21-10-8-20(25)9-11-21)28(22)14-4-6-19-5-3-13-26-15-19/h7-12,19,26H,3-6,13-16H2,1-2H3
InChIKeyPLOGOWKFAUTRCY-UHFFFAOYSA-N
MW411.98 g/mol
LogP5.67
Rot. Bonds7

About 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole

2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole (PubChem CID 21188696) has the molecular formula C24H30ClN3O and a molecular weight of 411.98 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole
PubChem CID21188696
Molecular FormulaC24H30ClN3O
Molecular Weight411.98 g/mol
Exact Mass411.21
IUPAC Name2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole
SMILESCc1ccc2c(nc(COc3ccc(Cl)cc3)n2CCCC2CCCNC2)c1C
InChIInChI=1S/C24H30ClN3O/c1-17-7-12-22-24(18(17)2)27-23(16-29-21-10-8-20(25)9-11-21)28(22)14-4-6-19-5-3-13-26-15-19/h7-12,19,26H,3-6,13-16H2,1-2H3
InChIKeyPLOGOWKFAUTRCY-UHFFFAOYSA-N
XLogP5.67
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole
CID 20669096
2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 10649407
2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 10601376
tert-butyl 4-[4-[2-[(4-chlorophenoxy)methyl]-4,5-dimethylbenzimidazol-1-yl]butyl]piperidine-1-carboxylate
CID 21188499
2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole
CID 20669101
2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole
CID 67622542
1,4,5-trimethyl-2-(piperidin-3-ylmethyl)benzimidazole
CID 84636844
2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole
CID 67622043
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-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
CID 10625561
2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole
CID 67623419
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
CID 21188727

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole (CID 21188696) is 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole is Cc1ccc2c(nc(COc3ccc(Cl)cc3)n2CCCC2CCCNC2)c1C.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole?
The InChIKey is PLOGOWKFAUTRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O/c1-17-7-12-22-24(18(17)2)27-23(16-29-21-10-8-20(25)9-11-21)28(22)14-4-6-19-5-3-13-26-15-19/h7-12,19,26H,3-6,13-16H2,1-2H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole?
2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole has a molecular weight of 411.98 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 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-piperidin-3-ylpropyl)benzimidazole is sourced from PubChem (CID 21188696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).