(2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide

C19H20N3O2+ — CID 8855521

IUPAC(2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide
SMILESC=Cn1c[n+]([C@@H](C)C(=O)Nc2ccccc2OC)c2ccccc21
InChIInChI=1S/C19H19N3O2/c1-4-21-13-22(17-11-7-6-10-16(17)21)14(2)19(23)20-15-9-5-8-12-18(15)24-3/h4-14H,1H2,2-3H3/p+1/t14-/m0/s1
InChIKeyZPDRHKZYSZWUPN-AWEZNQCLSA-O
MW322.39 g/mol
LogP3.24
Rot. Bonds5

About (2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide

(2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide (PubChem CID 8855521) has the molecular formula C19H20N3O2+ and a molecular weight of 322.39 g/mol. Its IUPAC name is (2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide
PubChem CID8855521
Molecular FormulaC19H20N3O2+
Molecular Weight322.39 g/mol
Exact Mass322.16
IUPAC Name(2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide
SMILESC=Cn1c[n+]([C@@H](C)C(=O)Nc2ccccc2OC)c2ccccc21
InChIInChI=1S/C19H19N3O2/c1-4-21-13-22(17-11-7-6-10-16(17)21)14(2)19(23)20-15-9-5-8-12-18(15)24-3/h4-14H,1H2,2-3H3/p+1/t14-/m0/s1
InChIKeyZPDRHKZYSZWUPN-AWEZNQCLSA-O
XLogP3.24
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(2-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717738
(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
(2R)-2-chloro-N-(2-methoxyphenyl)propanamide
CID 2490730
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide
CID 8773631
2-(carbamoylamino)-N-(2-methoxyphenyl)propanamide
CID 47097666
(2S)-2-(tert-butylamino)-N-(2-methoxyphenyl)propanamide
CID 40794639
2-hydroxy-3-(2-methoxyanilino)-N-(2-methoxyphenyl)butanamide
CID 134349346
(2S)-N-(2-methoxyphenyl)-3-methyl-2-methylsulfanylbutanamide
CID 97234739
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 2787226
[2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate
CID 4863606
(2R)-2-(4-methoxyphenoxy)-N-(2-methoxyphenyl)propanamide
CID 925101

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide (CID 8855521) is (2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide is C=Cn1c[n+]([C@@H](C)C(=O)Nc2ccccc2OC)c2ccccc21.
What is the InChIKey of (2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide?
The InChIKey is ZPDRHKZYSZWUPN-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H19N3O2/c1-4-21-13-22(17-11-7-6-10-16(17)21)14(2)19(23)20-15-9-5-8-12-18(15)24-3/h4-14H,1H2,2-3H3/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide?
(2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide has a molecular weight of 322.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 8855521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).