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

C38H49ClN4O — CID 21188630

IUPAC2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCCN(CCC(CN2CCCCC2)c2ccccc2)C1
InChIInChI=1S/C38H49ClN4O/c1-30-11-8-16-36-38(30)40-37(29-44-35-19-17-34(39)18-20-35)43(36)25-10-13-31-12-9-24-42(27-31)26-21-33(32-14-4-2-5-15-32)28-41-22-6-3-7-23-41/h2,4-5,8,11,14-20,31,33H,3,6-7,9-10,12-13,21-29H2,1H3
InChIKeyNAFLRHJITKFWSW-UHFFFAOYSA-N
MW613.29 g/mol
LogP8.73
Rot. Bonds13

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

2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole (PubChem CID 21188630) has the molecular formula C38H49ClN4O and a molecular weight of 613.29 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole
PubChem CID21188630
Molecular FormulaC38H49ClN4O
Molecular Weight613.29 g/mol
Exact Mass612.36
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCCN(CCC(CN2CCCCC2)c2ccccc2)C1
InChIInChI=1S/C38H49ClN4O/c1-30-11-8-16-36-38(30)40-37(29-44-35-19-17-34(39)18-20-35)43(36)25-10-13-31-12-9-24-42(27-31)26-21-33(32-14-4-2-5-15-32)28-41-22-6-3-7-23-41/h2,4-5,8,11,14-20,31,33H,3,6-7,9-10,12-13,21-29H2,1H3
InChIKeyNAFLRHJITKFWSW-UHFFFAOYSA-N
XLogP8.73
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.29
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole (CID 21188630) is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCCN(CCC(CN2CCCCC2)c2ccccc2)C1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole?
The InChIKey is NAFLRHJITKFWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49ClN4O/c1-30-11-8-16-36-38(30)40-37(29-44-35-19-17-34(39)18-20-35)43(36)25-10-13-31-12-9-24-42(27-31)26-21-33(32-14-4-2-5-15-32)28-41-22-6-3-7-23-41/h2,4-5,8,11,14-20,31,33H,3,6-7,9-10,12-13,21-29H2,1H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole?
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole has a molecular weight of 613.29 g/mol, XLogP of 8.73, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole is sourced from PubChem (CID 21188630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).