1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid

C21H24N2O5 — CID 2949443

IUPAC1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid
SMILESCc1ccc(OCCCCn2cnc3ccccc32)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O.C2H2O4/c1-15-9-10-19(16(2)13-15)22-12-6-5-11-21-14-20-17-7-3-4-8-18(17)21;3-1(4)2(5)6/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySZQSTRCCPNSFDF-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.67
Rot. Bonds6

About 1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid

1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid (PubChem CID 2949443) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid
PubChem CID2949443
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid
SMILESCc1ccc(OCCCCn2cnc3ccccc32)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O.C2H2O4/c1-15-9-10-19(16(2)13-15)22-12-6-5-11-21-14-20-17-7-3-4-8-18(17)21;3-1(4)2(5)6/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySZQSTRCCPNSFDF-UHFFFAOYSA-N
XLogP3.67
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole
CID 16995055
1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid
CID 2966036
1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 16994969
1-[4-(2,4-dimethylphenoxy)butyl]-2-phenylbenzimidazole
CID 17000547
3-[2-(2,4-dimethylphenoxy)ethyl]quinazolin-4-one
CID 973535
1-[2-(2,4-dimethylphenoxy)ethyl]-5,6-dimethylbenzimidazole
CID 16995013
oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole
CID 2965935
1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 2150317
1-[4-(2,5-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole
CID 16995057
1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
CID 17000824
1-[4-(2-bromophenoxy)butyl]benzimidazole;hydrochloride
CID 2965821
3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one
CID 2299969

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid?
The IUPAC name of 1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid (CID 2949443) is 1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid.
What is the SMILES notation for 1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid?
The canonical SMILES for 1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid is Cc1ccc(OCCCCn2cnc3ccccc32)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid?
The InChIKey is SZQSTRCCPNSFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O.C2H2O4/c1-15-9-10-19(16(2)13-15)22-12-6-5-11-21-14-20-17-7-3-4-8-18(17)21;3-1(4)2(5)6/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid?
1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid has a molecular weight of 384.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid is sourced from PubChem (CID 2949443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).