2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole

C31H36ClN3O — CID 21188602

IUPAC2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C31H36ClN3O/c1-24-7-5-11-29-31(24)33-30(23-36-28-14-12-27(32)13-15-28)35(29)19-6-10-26-17-21-34(22-18-26)20-16-25-8-3-2-4-9-25/h2-5,7-9,11-15,26H,6,10,16-23H2,1H3
InChIKeyKOHULFAZZWRIGP-UHFFFAOYSA-N
MW502.10 g/mol
LogP7.31
Rot. Bonds10

About 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole

2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole (PubChem CID 21188602) has the molecular formula C31H36ClN3O and a molecular weight of 502.10 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole
PubChem CID21188602
Molecular FormulaC31H36ClN3O
Molecular Weight502.10 g/mol
Exact Mass501.25
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C31H36ClN3O/c1-24-7-5-11-29-31(24)33-30(23-36-28-14-12-27(32)13-15-28)35(29)19-6-10-26-17-21-34(22-18-26)20-16-25-8-3-2-4-9-25/h2-5,7-9,11-15,26H,6,10,16-23H2,1H3
InChIKeyKOHULFAZZWRIGP-UHFFFAOYSA-N
XLogP7.31
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.10
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole (CID 21188602) is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole?
The InChIKey is KOHULFAZZWRIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O/c1-24-7-5-11-29-31(24)33-30(23-36-28-14-12-27(32)13-15-28)35(29)19-6-10-26-17-21-34(22-18-26)20-16-25-8-3-2-4-9-25/h2-5,7-9,11-15,26H,6,10,16-23H2,1H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole?
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole has a molecular weight of 502.10 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(2-phenylethyl)piperidin-4-yl]propyl]benzimidazole is sourced from PubChem (CID 21188602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).