1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine

C25H25Br2N3O2 — CID 17272737

IUPAC1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine
SMILES[H]N=c1n(CCCOc2ccc(Br)cc2)c2ccccc2n1CCCOc1ccc(Br)cc1
InChIInChI=1S/C25H25Br2N3O2/c26-19-7-11-21(12-8-19)31-17-3-15-29-23-5-1-2-6-24(23)30(25(29)28)16-4-18-32-22-13-9-20(27)10-14-22/h1-2,5-14,28H,3-4,15-18H2
InChIKeyDJPSUBYKFZOVPP-UHFFFAOYSA-N
MW559.30 g/mol
LogP6.39
Rot. Bonds10

About 1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine

1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine (PubChem CID 17272737) has the molecular formula C25H25Br2N3O2 and a molecular weight of 559.30 g/mol. Its IUPAC name is 1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine.

Molecular Properties

Compound Name1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine
PubChem CID17272737
Molecular FormulaC25H25Br2N3O2
Molecular Weight559.30 g/mol
Exact Mass557.03
IUPAC Name1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine
SMILES[H]N=c1n(CCCOc2ccc(Br)cc2)c2ccccc2n1CCCOc1ccc(Br)cc1
InChIInChI=1S/C25H25Br2N3O2/c26-19-7-11-21(12-8-19)31-17-3-15-29-23-5-1-2-6-24(23)30(25(29)28)16-4-18-32-22-13-9-20(27)10-14-22/h1-2,5-14,28H,3-4,15-18H2
InChIKeyDJPSUBYKFZOVPP-UHFFFAOYSA-N
XLogP6.39
TPSA52.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.30
LogP ≤ 56.39
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-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272705
2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide
CID 3638931
1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine
CID 2990608
2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide
CID 146051177
1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine
CID 17272675
ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate
CID 3421166
1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine
CID 22332685
6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 91485829
2-(4-bromophenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001216
1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride
CID 146051181
1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine
CID 17272669
1-[2-(2-chlorophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272709

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine?
The IUPAC name of 1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine (CID 17272737) is 1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine.
What is the SMILES notation for 1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine?
The canonical SMILES for 1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine is [H]N=c1n(CCCOc2ccc(Br)cc2)c2ccccc2n1CCCOc1ccc(Br)cc1.
What is the InChIKey of 1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine?
The InChIKey is DJPSUBYKFZOVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Br2N3O2/c26-19-7-11-21(12-8-19)31-17-3-15-29-23-5-1-2-6-24(23)30(25(29)28)16-4-18-32-22-13-9-20(27)10-14-22/h1-2,5-14,28H,3-4,15-18H2.
What are the key properties of 1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine?
1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine has a molecular weight of 559.30 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine is sourced from PubChem (CID 17272737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).