1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide

C19H22BrN3O2 — CID 2916413

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide
SMILESBr.[H]/N=c1\n(CC=C)c2ccccc2n1CCOc1ccc(OC)cc1
InChIInChI=1S/C19H21N3O2.BrH/c1-3-12-21-17-6-4-5-7-18(17)22(19(21)20)13-14-24-16-10-8-15(23-2)9-11-16;/h3-11,20H,1,12-14H2,2H3;1H/b20-19+;
InChIKeyVDDIGFVDKUYHGW-RZLHGTIFSA-N
MW404.31 g/mol
LogP3.77
Rot. Bonds7

About 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide

1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide (PubChem CID 2916413) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide
PubChem CID2916413
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide
SMILESBr.[H]/N=c1\n(CC=C)c2ccccc2n1CCOc1ccc(OC)cc1
InChIInChI=1S/C19H21N3O2.BrH/c1-3-12-21-17-6-4-5-7-18(17)22(19(21)20)13-14-24-16-10-8-15(23-2)9-11-16;/h3-11,20H,1,12-14H2,2H3;1H/b20-19+;
InChIKeyVDDIGFVDKUYHGW-RZLHGTIFSA-N
XLogP3.77
TPSA52.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine
CID 798717
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-[2-(4-methoxyphenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 78805030
1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol
CID 2858826
1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide
CID 52997856
1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine
CID 1050683
2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide
CID 146051177
1-[(4-methylphenyl)methyl]-3-(2-phenoxyethyl)benzimidazol-2-imine
CID 1112929
1-[2-(4-methylphenoxy)ethyl]-3-propan-2-ylbenzimidazol-2-imine
CID 949113
1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272705

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide (CID 2916413) is 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide is Br.[H]/N=c1\n(CC=C)c2ccccc2n1CCOc1ccc(OC)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide?
The InChIKey is VDDIGFVDKUYHGW-RZLHGTIFSA-N. The full InChI is InChI=1S/C19H21N3O2.BrH/c1-3-12-21-17-6-4-5-7-18(17)22(19(21)20)13-14-24-16-10-8-15(23-2)9-11-16;/h3-11,20H,1,12-14H2,2H3;1H/b20-19+;.
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide?
1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide has a molecular weight of 404.31 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide is sourced from PubChem (CID 2916413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).