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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole
CID 21188630
2-[(4-chlorophenoxy)methyl]-4-[3-(1-methylpiperidin-4-yl)propoxy]-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
CID 20669085
2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
CID 10625561
tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188548
2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole
CID 20669096
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride
CID 21188598
2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone
CID 21188501
3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate
CID 21188779
4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid
CID 21188810
2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole
CID 20669101
tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188546
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188541

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).