2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole

C24H30ClN3O — CID 67623419

IUPAC2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole
SMILESCc1c(CCCC2CCCNC2)cc2[nH]c(COc3ccc(Cl)cc3)nc2c1C
InChIInChI=1S/C24H30ClN3O/c1-16-17(2)24-22(13-19(16)7-3-5-18-6-4-12-26-14-18)27-23(28-24)15-29-21-10-8-20(25)9-11-21/h8-11,13,18,26H,3-7,12,14-15H2,1-2H3,(H,27,28)
InChIKeyHEZWISLRYJBVPY-UHFFFAOYSA-N
MW411.98 g/mol
LogP5.73
Rot. Bonds7

About 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole

2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole (PubChem CID 67623419) 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-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole
PubChem CID67623419
Molecular FormulaC24H30ClN3O
Molecular Weight411.98 g/mol
Exact Mass411.21
IUPAC Name2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole
SMILESCc1c(CCCC2CCCNC2)cc2[nH]c(COc3ccc(Cl)cc3)nc2c1C
InChIInChI=1S/C24H30ClN3O/c1-16-17(2)24-22(13-19(16)7-3-5-18-6-4-12-26-14-18)27-23(28-24)15-29-21-10-8-20(25)9-11-21/h8-11,13,18,26H,3-7,12,14-15H2,1-2H3,(H,27,28)
InChIKeyHEZWISLRYJBVPY-UHFFFAOYSA-N
XLogP5.73
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole
CID 67622043
2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole
CID 67622542
2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 67623106
2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 21188696
2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 10649407
4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole
CID 67623592
6-methoxy-4-(3-piperidin-3-ylpropyl)quinoline
CID 12799878
2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 10601376
4,6-difluoro-2-(2-piperidin-3-ylethyl)-1H-benzimidazole
CID 81448869
3-[[4-(4-chlorophenyl)phenoxy]methyl]piperidine
CID 58992633
3-[2-(4-methylphenoxy)ethyl]piperidine
CID 45075559
3-[2-(4-chloro-3-ethylphenoxy)ethyl]piperidine;hydrochloride
CID 56829845

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole (CID 67623419) is 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole is Cc1c(CCCC2CCCNC2)cc2[nH]c(COc3ccc(Cl)cc3)nc2c1C.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole?
The InChIKey is HEZWISLRYJBVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O/c1-16-17(2)24-22(13-19(16)7-3-5-18-6-4-12-26-14-18)27-23(28-24)15-29-21-10-8-20(25)9-11-21/h8-11,13,18,26H,3-7,12,14-15H2,1-2H3,(H,27,28).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole?
2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole has a molecular weight of 411.98 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole is sourced from PubChem (CID 67623419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).