(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide

C21H27N2O3+ — CID 8877961

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
SMILESCCC(CC)c1cc[n+]([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H26N2O3/c1-4-17(5-2)18-8-10-23(11-9-18)15(3)21(24)22-13-16-6-7-19-20(12-16)26-14-25-19/h6-12,15,17H,4-5,13-14H2,1-3H3/p+1/t15-/m0/s1
InChIKeyRXQPUALHBCCLEA-HNNXBMFYSA-O
MW355.46 g/mol
LogP3.48
Rot. Bonds7

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide (PubChem CID 8877961) has the molecular formula C21H27N2O3+ and a molecular weight of 355.46 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
PubChem CID8877961
Molecular FormulaC21H27N2O3+
Molecular Weight355.46 g/mol
Exact Mass355.20
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
SMILESCCC(CC)c1cc[n+]([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H26N2O3/c1-4-17(5-2)18-8-10-23(11-9-18)15(3)21(24)22-13-16-6-7-19-20(12-16)26-14-25-19/h6-12,15,17H,4-5,13-14H2,1-3H3/p+1/t15-/m0/s1
InChIKeyRXQPUALHBCCLEA-HNNXBMFYSA-O
XLogP3.48
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.48
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-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide
CID 8876386
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717727
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
(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
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673360
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
2-(azetidin-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 116677298
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanamide
CID 47097422

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide (CID 8877961) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide is CCC(CC)c1cc[n+]([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide?
The InChIKey is RXQPUALHBCCLEA-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H26N2O3/c1-4-17(5-2)18-8-10-23(11-9-18)15(3)21(24)22-13-16-6-7-19-20(12-16)26-14-25-19/h6-12,15,17H,4-5,13-14H2,1-3H3/p+1/t15-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide has a molecular weight of 355.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8877961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).