2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide

C21H28Br2N4O — CID 146051177

IUPAC2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide
SMILESBr.[H]/N=c1\n(CCOc2ccc(Br)cc2)c2ccccc2n1CCN(CC)CC
InChIInChI=1S/C21H27BrN4O.BrH/c1-3-24(4-2)13-14-25-19-7-5-6-8-20(19)26(21(25)23)15-16-27-18-11-9-17(22)10-12-18;/h5-12,23H,3-4,13-16H2,1-2H3;1H/b23-21-;
InChIKeyIIUWVHXFYKHCIO-VZXGSGAOSA-N
MW512.29 g/mol
LogP4.68
Rot. Bonds9

About 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide

2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide (PubChem CID 146051177) has the molecular formula C21H28Br2N4O and a molecular weight of 512.29 g/mol. Its IUPAC name is 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide.

Molecular Properties

Compound Name2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide
PubChem CID146051177
Molecular FormulaC21H28Br2N4O
Molecular Weight512.29 g/mol
Exact Mass510.06
IUPAC Name2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide
SMILESBr.[H]/N=c1\n(CCOc2ccc(Br)cc2)c2ccccc2n1CCN(CC)CC
InChIInChI=1S/C21H27BrN4O.BrH/c1-3-24(4-2)13-14-25-19-7-5-6-8-20(19)26(21(25)23)15-16-27-18-11-9-17(22)10-12-18;/h5-12,23H,3-4,13-16H2,1-2H3;1H/b23-21-;
InChIKeyIIUWVHXFYKHCIO-VZXGSGAOSA-N
XLogP4.68
TPSA46.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.29
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide with MolForge

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Related Compounds

N,N-diethyl-2-[2-imino-3-(2-methoxyethyl)benzimidazol-1-yl]ethanamine
CID 3708981
1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272705
ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate
CID 3421166
2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide
CID 3638931
1-ethyl-3-(2-phenoxyethyl)benzimidazol-2-imine
CID 762258
1-[2-(4-methylphenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3356244
1-[2-(4-chlorophenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3778765
1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine
CID 17272737
2-[3-(decoxymethyl)-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
CID 52997650
N,N-diethyl-2-[2-imino-3-[(4-phenylphenyl)methyl]benzimidazol-1-yl]ethanamine
CID 91972354
1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide
CID 2916413
1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine
CID 22332685

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide?
The IUPAC name of 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide (CID 146051177) is 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide.
What is the SMILES notation for 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide?
The canonical SMILES for 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide is Br.[H]/N=c1\n(CCOc2ccc(Br)cc2)c2ccccc2n1CCN(CC)CC.
What is the InChIKey of 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide?
The InChIKey is IIUWVHXFYKHCIO-VZXGSGAOSA-N. The full InChI is InChI=1S/C21H27BrN4O.BrH/c1-3-24(4-2)13-14-25-19-7-5-6-8-20(19)26(21(25)23)15-16-27-18-11-9-17(22)10-12-18;/h5-12,23H,3-4,13-16H2,1-2H3;1H/b23-21-;.
What are the key properties of 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide?
2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide has a molecular weight of 512.29 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide is sourced from PubChem (CID 146051177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).