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

C24H30ClN3O — CID 21188571

IUPAC2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(C)CC1
InChIInChI=1S/C24H30ClN3O/c1-18-5-3-7-22-24(18)26-23(17-29-21-10-8-20(25)9-11-21)28(22)14-4-6-19-12-15-27(2)16-13-19/h3,5,7-11,19H,4,6,12-17H2,1-2H3
InChIKeyMBMINCLYOIWYHU-UHFFFAOYSA-N
MW411.98 g/mol
LogP5.70
Rot. Bonds7

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

2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole (PubChem CID 21188571) has the molecular formula C24H30ClN3O and a molecular weight of 411.98 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
PubChem CID21188571
Molecular FormulaC24H30ClN3O
Molecular Weight411.98 g/mol
Exact Mass411.21
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(C)CC1
InChIInChI=1S/C24H30ClN3O/c1-18-5-3-7-22-24(18)26-23(17-29-21-10-8-20(25)9-11-21)28(22)14-4-6-19-12-15-27(2)16-13-19/h3,5,7-11,19H,4,6,12-17H2,1-2H3
InChIKeyMBMINCLYOIWYHU-UHFFFAOYSA-N
XLogP5.70
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Etodesnitazene
CID 149797386
Metodesnitazene
CID 26412
2-{2-Chloro-4-[3-(4-methyl-piperazin-1-yl)-propoxy]-phenyl}-4,5-dimethyl-1H-benzoimidazole
CID 11258458
2-{2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}-4,6-dimethyl-1H-1,3-benzodiazole
CID 11258459
5-chloro-2-{4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}-1H-1,3-benzodiazole
CID 11451949
[1-[(2-Methoxyphenyl)methyl]benzimidazol-2-yl]methanol
CID 755585
1-Ethyl-2-(4-methoxy-benzyl)-1H-benzoimidazole
CID 962281
2-Methyl-1-[2-(4-methylphenoxy)ethyl]benzimidazole
CID 790960
2-(phenoxymethyl)-1-propyl-1H-benzimidazole
CID 921242
1-methyl-2-(phenoxymethyl)-1H-benzo[d]imidazole
CID 678003
2-(phenoxymethyl)-1-(propan-2-yl)-1H-1,3-benzodiazole
CID 687914
1-ethyl-2-[(4-methylphenoxy)methyl]-1H-1,3-benzodiazole
CID 800809

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole (CID 21188571) is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(C)CC1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole?
The InChIKey is MBMINCLYOIWYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O/c1-18-5-3-7-22-24(18)26-23(17-29-21-10-8-20(25)9-11-21)28(22)14-4-6-19-12-15-27(2)16-13-19/h3,5,7-11,19H,4,6,12-17H2,1-2H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole?
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole has a molecular weight of 411.98 g/mol, XLogP of 5.70, 7 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-methylpiperidin-4-yl)propyl]benzimidazole is sourced from PubChem (CID 21188571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).