1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole

C26H36N4O — CID 18885216

IUPAC1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole
SMILESCc1cccc(OCCCCn2c(C(C)N3CCN(C)CC3)nc3ccccc32)c1C
InChIInChI=1S/C26H36N4O/c1-20-10-9-13-25(21(20)2)31-19-8-7-14-30-24-12-6-5-11-23(24)27-26(30)22(3)29-17-15-28(4)16-18-29/h5-6,9-13,22H,7-8,14-19H2,1-4H3
InChIKeyUHODAROOLYGFKU-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.82
Rot. Bonds8

About 1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole

1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole (PubChem CID 18885216) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole
PubChem CID18885216
Molecular FormulaC26H36N4O
Molecular Weight420.60 g/mol
Exact Mass420.29
IUPAC Name1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole
SMILESCc1cccc(OCCCCn2c(C(C)N3CCN(C)CC3)nc3ccccc32)c1C
InChIInChI=1S/C26H36N4O/c1-20-10-9-13-25(21(20)2)31-19-8-7-14-30-24-12-6-5-11-23(24)27-26(30)22(3)29-17-15-28(4)16-18-29/h5-6,9-13,22H,7-8,14-19H2,1-4H3
InChIKeyUHODAROOLYGFKU-UHFFFAOYSA-N
XLogP4.82
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]morpholine
CID 18885104
[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995160
1-[4-(2,3-dimethylphenoxy)butyl]-2-methylbenzimidazole
CID 16995249
1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885088
N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methoxyacetamide
CID 16969257
4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009407
1-[3-(2,3-dimethylphenoxy)propyl]-2-methylbenzimidazole
CID 16995230
2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole
CID 16998981
1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885098
2-(2,5-dimethylphenoxy)-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16972135
1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885072
(Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970339

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole?
The IUPAC name of 1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole (CID 18885216) is 1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole.
What is the SMILES notation for 1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole?
The canonical SMILES for 1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole is Cc1cccc(OCCCCn2c(C(C)N3CCN(C)CC3)nc3ccccc32)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole?
The InChIKey is UHODAROOLYGFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O/c1-20-10-9-13-25(21(20)2)31-19-8-7-14-30-24-12-6-5-11-23(24)27-26(30)22(3)29-17-15-28(4)16-18-29/h5-6,9-13,22H,7-8,14-19H2,1-4H3.
What are the key properties of 1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole?
1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole has a molecular weight of 420.60 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole is sourced from PubChem (CID 18885216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).