(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide

C20H20N3O3+ — CID 8855474

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide
SMILESC=Cn1c[n+]([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C20H19N3O3/c1-3-22-12-23(17-7-5-4-6-16(17)22)14(2)20(24)21-11-15-8-9-18-19(10-15)26-13-25-18/h3-10,12,14H,1,11,13H2,2H3/p+1/t14-/m1/s1
InChIKeyCIDFHZIOYWIQAL-CQSZACIVSA-O
MW350.40 g/mol
LogP2.64
Rot. Bonds5

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide (PubChem CID 8855474) has the molecular formula C20H20N3O3+ and a molecular weight of 350.40 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide
PubChem CID8855474
Molecular FormulaC20H20N3O3+
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide
SMILESC=Cn1c[n+]([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C20H19N3O3/c1-3-22-12-23(17-7-5-4-6-16(17)22)14(2)20(24)21-11-15-8-9-18-19(10-15)26-13-25-18/h3-10,12,14H,1,11,13H2,2H3/p+1/t14-/m1/s1
InChIKeyCIDFHZIOYWIQAL-CQSZACIVSA-O
XLogP2.64
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717727
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984671
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide
CID 8876386
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
2-(azetidin-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 116677298
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylindazol-1-yl)propanamide
CID 20877626
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
CID 8877961
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-benzoylpiperazin-1-ium-1-yl)propanamide
CID 9223168

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide (CID 8855474) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide is C=Cn1c[n+]([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide?
The InChIKey is CIDFHZIOYWIQAL-CQSZACIVSA-O. The full InChI is InChI=1S/C20H19N3O3/c1-3-22-12-23(17-7-5-4-6-16(17)22)14(2)20(24)21-11-15-8-9-18-19(10-15)26-13-25-18/h3-10,12,14H,1,11,13H2,2H3/p+1/t14-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide has a molecular weight of 350.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide is sourced from PubChem (CID 8855474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).