1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole

C24H31N3O — CID 154513795

IUPAC1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole
SMILESCc1c(OCCCCC2CCN(C)CC2)cccc1-n1cnc2ccccc21
InChIInChI=1S/C24H31N3O/c1-19-22(27-18-25-21-9-3-4-10-23(21)27)11-7-12-24(19)28-17-6-5-8-20-13-15-26(2)16-14-20/h3-4,7,9-12,18,20H,5-6,8,13-17H2,1-2H3
InChIKeyCUYPVBJMNCFLTJ-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.22
Rot. Bonds7

About 1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole

1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole (PubChem CID 154513795) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole.

Molecular Properties

Compound Name1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole
PubChem CID154513795
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole
SMILESCc1c(OCCCCC2CCN(C)CC2)cccc1-n1cnc2ccccc21
InChIInChI=1S/C24H31N3O/c1-19-22(27-18-25-21-9-3-4-10-23(21)27)11-7-12-24(19)28-17-6-5-8-20-13-15-26(2)16-14-20/h3-4,7,9-12,18,20H,5-6,8,13-17H2,1-2H3
InChIKeyCUYPVBJMNCFLTJ-UHFFFAOYSA-N
XLogP5.22
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-chloro-3-fluorophenoxy)propyl]-1-methylpiperidine
CID 91255595
3-(benzimidazol-1-yl)-2-methylbenzoic acid
CID 70364781
2-[(4-chlorophenoxy)methyl]-4-[3-(1-methylpiperidin-4-yl)propoxy]-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
CID 20669085
1-(9H-fluoren-4-yl)benzimidazole
CID 134595006
5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine
CID 57434768
1-(2-ethylphenyl)benzimidazole
CID 22078308
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115614962
1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole
CID 18885216
1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 16994969
3-(2,3-dimethylphenyl)benzimidazole-5-carboxylic acid
CID 82790901
1-[4-(2,3-dimethylphenoxy)butyl]-2-methylbenzimidazole
CID 16995249
4-amino-1-[2-(benzimidazol-1-yl)quinolin-8-yl]piperidin-2-one
CID 70928974

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole?
The IUPAC name of 1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole (CID 154513795) is 1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole.
What is the SMILES notation for 1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole?
The canonical SMILES for 1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole is Cc1c(OCCCCC2CCN(C)CC2)cccc1-n1cnc2ccccc21.
What is the InChIKey of 1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole?
The InChIKey is CUYPVBJMNCFLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-19-22(27-18-25-21-9-3-4-10-23(21)27)11-7-12-24(19)28-17-6-5-8-20-13-15-26(2)16-14-20/h3-4,7,9-12,18,20H,5-6,8,13-17H2,1-2H3.
What are the key properties of 1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole?
1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole has a molecular weight of 377.53 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[4-(1-methylpiperidin-4-yl)butoxy]phenyl]benzimidazole is sourced from PubChem (CID 154513795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).