1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine

C24H23BrClN3O2 — CID 17272705

IUPAC1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
SMILES[H]/N=c1\n(CCCOc2ccc(Cl)cc2)c2ccccc2n1CCOc1ccc(Br)cc1
InChIInChI=1S/C24H23BrClN3O2/c25-18-6-10-20(11-7-18)31-17-15-29-23-5-2-1-4-22(23)28(24(29)27)14-3-16-30-21-12-8-19(26)9-13-21/h1-2,4-13,27H,3,14-17H2/b27-24+
InChIKeyGTHMENOSDCXQKE-SOYKGTTHSA-N
MW500.82 g/mol
LogP5.89
Rot. Bonds9

About 1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine

1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine (PubChem CID 17272705) has the molecular formula C24H23BrClN3O2 and a molecular weight of 500.82 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
PubChem CID17272705
Molecular FormulaC24H23BrClN3O2
Molecular Weight500.82 g/mol
Exact Mass499.07
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
SMILES[H]/N=c1\n(CCCOc2ccc(Cl)cc2)c2ccccc2n1CCOc1ccc(Br)cc1
InChIInChI=1S/C24H23BrClN3O2/c25-18-6-10-20(11-7-18)31-17-15-29-23-5-2-1-4-22(23)28(24(29)27)14-3-16-30-21-12-8-19(26)9-13-21/h1-2,4-13,27H,3,14-17H2/b27-24+
InChIKeyGTHMENOSDCXQKE-SOYKGTTHSA-N
XLogP5.89
TPSA52.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.82
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine
CID 17272675
1-[2-(2-chlorophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272709
1-[2-(4-chlorophenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3778765
1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine
CID 17272737
1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine
CID 17272669
2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide
CID 3638931
1-[3-(4-chlorophenoxy)propyl]-3-[(3,4-dichlorophenyl)methyl]benzimidazol-2-imine
CID 17272687
2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide
CID 146051177
2-[3-[2-(4-chlorophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride
CID 17370592
ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate
CID 3421166
4-chloro-1-[2-(4-chlorophenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide
CID 86288558
1-ethyl-3-(2-phenoxyethyl)benzimidazol-2-imine
CID 762258

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine (CID 17272705) is 1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine is [H]/N=c1\n(CCCOc2ccc(Cl)cc2)c2ccccc2n1CCOc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine?
The InChIKey is GTHMENOSDCXQKE-SOYKGTTHSA-N. The full InChI is InChI=1S/C24H23BrClN3O2/c25-18-6-10-20(11-7-18)31-17-15-29-23-5-2-1-4-22(23)28(24(29)27)14-3-16-30-21-12-8-19(26)9-13-21/h1-2,4-13,27H,3,14-17H2/b27-24+.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine?
1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine has a molecular weight of 500.82 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine is sourced from PubChem (CID 17272705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).