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

C25H32ClN3O — CID 67622043

IUPAC2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole
SMILESCc1c(CCCCCC2CCCNC2)ccc2[nH]c(COc3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H32ClN3O/c1-18-20(8-4-2-3-6-19-7-5-15-27-16-19)9-14-23-25(18)29-24(28-23)17-30-22-12-10-21(26)11-13-22/h9-14,19,27H,2-8,15-17H2,1H3,(H,28,29)
InChIKeySRBKJVMMXKGCTP-UHFFFAOYSA-N
MW426.00 g/mol
LogP6.21
Rot. Bonds9

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

2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole (PubChem CID 67622043) has the molecular formula C25H32ClN3O and a molecular weight of 426.00 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole
PubChem CID67622043
Molecular FormulaC25H32ClN3O
Molecular Weight426.00 g/mol
Exact Mass425.22
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole
SMILESCc1c(CCCCCC2CCCNC2)ccc2[nH]c(COc3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H32ClN3O/c1-18-20(8-4-2-3-6-19-7-5-15-27-16-19)9-14-23-25(18)29-24(28-23)17-30-22-12-10-21(26)11-13-22/h9-14,19,27H,2-8,15-17H2,1H3,(H,28,29)
InChIKeySRBKJVMMXKGCTP-UHFFFAOYSA-N
XLogP6.21
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole
CID 67623419
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
2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 10601376
3-[2-(4-methylphenoxy)ethyl]piperidine
CID 45075559
5-chloro-4-methyl-2-(piperidin-4-ylmethyl)-1H-benzimidazole
CID 84639371
(3S)-3-[2-[(2,4-dichlorophenyl)methoxy]ethyl]piperidine
CID 86320757
3-[[4-(4-chlorophenyl)phenoxy]methyl]piperidine
CID 58992633
4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole
CID 67623592
(3R)-3-[2-(4-iodophenoxy)ethyl]piperidine
CID 86321285

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole (CID 67622043) is 2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole is Cc1c(CCCCCC2CCCNC2)ccc2[nH]c(COc3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole?
The InChIKey is SRBKJVMMXKGCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O/c1-18-20(8-4-2-3-6-19-7-5-15-27-16-19)9-14-23-25(18)29-24(28-23)17-30-22-12-10-21(26)11-13-22/h9-14,19,27H,2-8,15-17H2,1H3,(H,28,29).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole?
2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole has a molecular weight of 426.00 g/mol, XLogP of 6.21, 9 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-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole is sourced from PubChem (CID 67622043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).