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

C22H21N2O3+ — CID 8876386

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide
SMILESC[C@H](C(=O)NCc1ccc2c(c1)OCO2)[n+]1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H20N2O3/c1-16(24-11-5-8-19(14-24)18-6-3-2-4-7-18)22(25)23-13-17-9-10-20-21(12-17)27-15-26-20/h2-12,14,16H,13,15H2,1H3/p+1/t16-/m1/s1
InChIKeyLMSFAGCGORCVPX-MRXNPFEDSA-O
MW361.42 g/mol
LogP3.25
Rot. Bonds5

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

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide (PubChem CID 8876386) has the molecular formula C22H21N2O3+ and a molecular weight of 361.42 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide
PubChem CID8876386
Molecular FormulaC22H21N2O3+
Molecular Weight361.42 g/mol
Exact Mass361.15
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide
SMILESC[C@H](C(=O)NCc1ccc2c(c1)OCO2)[n+]1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H20N2O3/c1-16(24-11-5-8-19(14-24)18-6-3-2-4-7-18)22(25)23-13-17-9-10-20-21(12-17)27-15-26-20/h2-12,14,16H,13,15H2,1H3/p+1/t16-/m1/s1
InChIKeyLMSFAGCGORCVPX-MRXNPFEDSA-O
XLogP3.25
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.25
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

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717727
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
CID 8877961
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-(4-phenylphenyl)acetate
CID 8009715
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984671
N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
CID 4156085
(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide
CID 25488693
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylindazol-1-yl)propanamide
CID 20877626
(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
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide (CID 8876386) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide is C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[n+]1cccc(-c2ccccc2)c1.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide?
The InChIKey is LMSFAGCGORCVPX-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H20N2O3/c1-16(24-11-5-8-19(14-24)18-6-3-2-4-7-18)22(25)23-13-17-9-10-20-21(12-17)27-15-26-20/h2-12,14,16H,13,15H2,1H3/p+1/t16-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide has a molecular weight of 361.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8876386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).