2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole

C46H44Cl2N6O2 — CID 159204576

IUPAC2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCc1cccnc1.Cc1cccc2nc(COc3ccc(Cl)cc3)n(CCCc3cccnc3)c12
InChIInChI=1S/2C23H22ClN3O/c1-17-5-2-8-21-23(17)26-22(16-28-20-11-9-19(24)10-12-20)27(21)14-4-7-18-6-3-13-25-15-18;1-17-5-2-8-21-23(17)27(14-4-7-18-6-3-13-25-15-18)22(26-21)16-28-20-11-9-19(24)10-12-20/h2*2-3,5-6,8-13,15H,4,7,14,16H2,1H3
InChIKeyKPSDYILFWDWVPX-UHFFFAOYSA-N
MW783.80 g/mol
LogP11.21
Rot. Bonds14

About 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole

2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole (PubChem CID 159204576) has the molecular formula C46H44Cl2N6O2 and a molecular weight of 783.80 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole
PubChem CID159204576
Molecular FormulaC46H44Cl2N6O2
Molecular Weight783.80 g/mol
Exact Mass782.29
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCc1cccnc1.Cc1cccc2nc(COc3ccc(Cl)cc3)n(CCCc3cccnc3)c12
InChIInChI=1S/2C23H22ClN3O/c1-17-5-2-8-21-23(17)26-22(16-28-20-11-9-19(24)10-12-20)27(21)14-4-7-18-6-3-13-25-15-18;1-17-5-2-8-21-23(17)27(14-4-7-18-6-3-13-25-15-18)22(26-21)16-28-20-11-9-19(24)10-12-20/h2*2-3,5-6,8-13,15H,4,7,14,16H2,1H3
InChIKeyKPSDYILFWDWVPX-UHFFFAOYSA-N
XLogP11.21
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.80
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole (CID 159204576) is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCc1cccnc1.Cc1cccc2nc(COc3ccc(Cl)cc3)n(CCCc3cccnc3)c12.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole?
The InChIKey is KPSDYILFWDWVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H22ClN3O/c1-17-5-2-8-21-23(17)26-22(16-28-20-11-9-19(24)10-12-20)27(21)14-4-7-18-6-3-13-25-15-18;1-17-5-2-8-21-23(17)27(14-4-7-18-6-3-13-25-15-18)22(26-21)16-28-20-11-9-19(24)10-12-20/h2*2-3,5-6,8-13,15H,4,7,14,16H2,1H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole?
2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole has a molecular weight of 783.80 g/mol, XLogP of 11.21, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole;2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pyridin-3-ylpropyl)benzimidazole is sourced from PubChem (CID 159204576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).