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

C19H21N3O2 — CID 798717

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine
SMILES[H]/N=c1\n(CC=C)c2ccccc2n1CCOc1ccc(OC)cc1
InChIInChI=1S/C19H21N3O2/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/b20-19+
InChIKeyZFQQOUGYUGBVPJ-FMQUCBEESA-N
MW323.40 g/mol
LogP3.20
Rot. Bonds7

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

1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine (PubChem CID 798717) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine
PubChem CID798717
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine
SMILES[H]/N=c1\n(CC=C)c2ccccc2n1CCOc1ccc(OC)cc1
InChIInChI=1S/C19H21N3O2/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/b20-19+
InChIKeyZFQQOUGYUGBVPJ-FMQUCBEESA-N
XLogP3.20
TPSA52.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.20
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;hydrobromide
CID 2916413
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
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
1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine
CID 22332685

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine (CID 798717) is 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine is [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?
The InChIKey is ZFQQOUGYUGBVPJ-FMQUCBEESA-N. The full InChI is InChI=1S/C19H21N3O2/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/b20-19+.
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine?
1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine has a molecular weight of 323.40 g/mol, XLogP of 3.20, 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 is sourced from PubChem (CID 798717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).