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

C33H47ClN4O — CID 21188727

IUPAC2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCC(C)CN2CCCCC2)CC1
InChIInChI=1S/C33H47ClN4O/c1-26(24-37-18-4-3-5-19-37)15-21-36-22-16-28(17-23-36)9-7-20-38-31-10-6-8-27(2)33(31)35-32(38)25-39-30-13-11-29(34)12-14-30/h6,8,10-14,26,28H,3-5,7,9,15-25H2,1-2H3
InChIKeyHVSYHSOUKQBQID-UHFFFAOYSA-N
MW551.22 g/mol
LogP7.58
Rot. Bonds12

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

2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole (PubChem CID 21188727) has the molecular formula C33H47ClN4O and a molecular weight of 551.22 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
PubChem CID21188727
Molecular FormulaC33H47ClN4O
Molecular Weight551.22 g/mol
Exact Mass550.34
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCC(C)CN2CCCCC2)CC1
InChIInChI=1S/C33H47ClN4O/c1-26(24-37-18-4-3-5-19-37)15-21-36-22-16-28(17-23-36)9-7-20-38-31-10-6-8-27(2)33(31)35-32(38)25-39-30-13-11-29(34)12-14-30/h6,8,10-14,26,28H,3-5,7,9,15-25H2,1-2H3
InChIKeyHVSYHSOUKQBQID-UHFFFAOYSA-N
XLogP7.58
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.22
LogP ≤ 57.58
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-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole (CID 21188727) is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCC(C)CN2CCCCC2)CC1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole?
The InChIKey is HVSYHSOUKQBQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClN4O/c1-26(24-37-18-4-3-5-19-37)15-21-36-22-16-28(17-23-36)9-7-20-38-31-10-6-8-27(2)33(31)35-32(38)25-39-30-13-11-29(34)12-14-30/h6,8,10-14,26,28H,3-5,7,9,15-25H2,1-2H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole?
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole has a molecular weight of 551.22 g/mol, XLogP of 7.58, 12 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-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole is sourced from PubChem (CID 21188727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).