(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide

C18H19NO4 — CID 30384284

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H19NO4/c1-11-5-4-6-15(12(11)2)23-13(3)18(20)19-14-7-8-16-17(9-14)22-10-21-16/h4-9,13H,10H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyPGNNAUSHYNVMSJ-ZDUSSCGKSA-N
MW313.35 g/mol
LogP3.44
Rot. Bonds4

About (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide (PubChem CID 30384284) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide
PubChem CID30384284
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H19NO4/c1-11-5-4-6-15(12(11)2)23-13(3)18(20)19-14-7-8-16-17(9-14)22-10-21-16/h4-9,13H,10H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyPGNNAUSHYNVMSJ-ZDUSSCGKSA-N
XLogP3.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)butanamide
CID 92647011
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide
CID 7762815
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2862496
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
(2S)-2-(2,3-dimethylphenoxy)-N-(3-propan-2-yloxyphenyl)propanamide
CID 38013113
2-(2,3-dimethylphenoxy)-N-phenylpropanamide
CID 43909351
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
N-(1,3-benzodioxol-5-yl)-2-(3-ethylphenoxy)propanamide
CID 53266903
(2S)-N-(3-chloro-4-fluorophenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 28631237
(2R)-2-(2,3-dimethylphenoxy)-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide
CID 30397106
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dimethylphenoxy)propanamide
CID 133230427
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 7500220

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide (CID 30384284) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide is Cc1cccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide?
The InChIKey is PGNNAUSHYNVMSJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11-5-4-6-15(12(11)2)23-13(3)18(20)19-14-7-8-16-17(9-14)22-10-21-16/h4-9,13H,10H2,1-3H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide has a molecular weight of 313.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide is sourced from PubChem (CID 30384284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).