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

C23H28ClN3O — CID 67622542

IUPAC2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole
SMILESCc1ccc2[nH]c(COc3ccc(Cl)cc3)nc2c1CCCC1CCCNC1
InChIInChI=1S/C23H28ClN3O/c1-16-7-12-21-23(20(16)6-2-4-17-5-3-13-25-14-17)27-22(26-21)15-28-19-10-8-18(24)9-11-19/h7-12,17,25H,2-6,13-15H2,1H3,(H,26,27)
InChIKeyYHTIZYLYHDWFGP-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.43
Rot. Bonds7

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

2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole (PubChem CID 67622542) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole
PubChem CID67622542
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole
SMILESCc1ccc2[nH]c(COc3ccc(Cl)cc3)nc2c1CCCC1CCCNC1
InChIInChI=1S/C23H28ClN3O/c1-16-7-12-21-23(20(16)6-2-4-17-5-3-13-25-14-17)27-22(26-21)15-28-19-10-8-18(24)9-11-19/h7-12,17,25H,2-6,13-15H2,1H3,(H,26,27)
InChIKeyYHTIZYLYHDWFGP-UHFFFAOYSA-N
XLogP5.43
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.43
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]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole
CID 67623419
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
4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole
CID 67623592
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
3-[[4-(4-chlorophenyl)phenoxy]methyl]piperidine
CID 58992633
3-[2-(4-methylphenoxy)ethyl]piperidine
CID 45075559
(3R)-3-[(4-chloro-3-methylphenoxy)methyl]piperidine
CID 28750104
3-(4-chlorophenoxy)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119555737
4,6-difluoro-2-(2-piperidin-3-ylethyl)-1H-benzimidazole
CID 81448869

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole (CID 67622542) is 2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole is Cc1ccc2[nH]c(COc3ccc(Cl)cc3)nc2c1CCCC1CCCNC1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole?
The InChIKey is YHTIZYLYHDWFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-16-7-12-21-23(20(16)6-2-4-17-5-3-13-25-14-17)27-22(26-21)15-28-19-10-8-18(24)9-11-19/h7-12,17,25H,2-6,13-15H2,1H3,(H,26,27).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole?
2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole has a molecular weight of 397.95 g/mol, XLogP of 5.43, 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]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole is sourced from PubChem (CID 67622542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).