1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine

C17H18BrN3O — CID 1311475

IUPAC1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine
SMILES[H]/N=c1\n(CC)c2ccccc2n1CCOc1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3O/c1-2-20-15-5-3-4-6-16(15)21(17(20)19)11-12-22-14-9-7-13(18)8-10-14/h3-10,19H,2,11-12H2,1H3/b19-17+
InChIKeyMSAJZEGVBFKGAG-HTXNQAPBSA-N
MW360.25 g/mol
LogP3.78
Rot. Bonds5

About 1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine

1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine (PubChem CID 1311475) has the molecular formula C17H18BrN3O and a molecular weight of 360.25 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine
PubChem CID1311475
Molecular FormulaC17H18BrN3O
Molecular Weight360.25 g/mol
Exact Mass359.06
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine
SMILES[H]/N=c1\n(CC)c2ccccc2n1CCOc1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3O/c1-2-20-15-5-3-4-6-16(15)21(17(20)19)11-12-22-14-9-7-13(18)8-10-14/h3-10,19H,2,11-12H2,1H3/b19-17+
InChIKeyMSAJZEGVBFKGAG-HTXNQAPBSA-N
XLogP3.78
TPSA42.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine (CID 1311475) is 1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine is [H]/N=c1\n(CC)c2ccccc2n1CCOc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine?
The InChIKey is MSAJZEGVBFKGAG-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H18BrN3O/c1-2-20-15-5-3-4-6-16(15)21(17(20)19)11-12-22-14-9-7-13(18)8-10-14/h3-10,19H,2,11-12H2,1H3/b19-17+.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine?
1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine has a molecular weight of 360.25 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine is sourced from PubChem (CID 1311475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).