1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone

C20H21N2O3+ — CID 3714536

IUPAC1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone
SMILESC=CCn1c[n+](CC(=O)c2ccc(OC)cc2OC)c2ccccc21
InChIInChI=1S/C20H21N2O3/c1-4-11-21-14-22(18-8-6-5-7-17(18)21)13-19(23)16-10-9-15(24-2)12-20(16)25-3/h4-10,12,14H,1,11,13H2,2-3H3/q+1
InChIKeyVBZWWCZVEHAYQK-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.01
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone

1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone (PubChem CID 3714536) has the molecular formula C20H21N2O3+ and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone
PubChem CID3714536
Molecular FormulaC20H21N2O3+
Molecular Weight337.40 g/mol
Exact Mass337.15
IUPAC Name1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone
SMILESC=CCn1c[n+](CC(=O)c2ccc(OC)cc2OC)c2ccccc21
InChIInChI=1S/C20H21N2O3/c1-4-11-21-14-22(18-8-6-5-7-17(18)21)13-19(23)16-10-9-15(24-2)12-20(16)25-3/h4-10,12,14H,1,11,13H2,2-3H3/q+1
InChIKeyVBZWWCZVEHAYQK-UHFFFAOYSA-N
XLogP3.01
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 4595988
2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone
CID 4651882
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
2,4-dimethoxy-N-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 5135447
2-anilino-1-(2,4-dimethoxyphenyl)ethanone
CID 94281074
bis(4-methoxy-2-prop-2-enoxyphenyl)methanone
CID 134843871
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738579
2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 60645739
1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione
CID 43118287
4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile
CID 139241002
1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide
CID 13211192
1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide
CID 22734952

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone (CID 3714536) is 1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone is C=CCn1c[n+](CC(=O)c2ccc(OC)cc2OC)c2ccccc21.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone?
The InChIKey is VBZWWCZVEHAYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2O3/c1-4-11-21-14-22(18-8-6-5-7-17(18)21)13-19(23)16-10-9-15(24-2)12-20(16)25-3/h4-10,12,14H,1,11,13H2,2-3H3/q+1.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone?
1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone has a molecular weight of 337.40 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone is sourced from PubChem (CID 3714536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).