(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide

C19H19NO5 — CID 837344

IUPAC(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)[C@H](C)Oc1ccc(C)cc1)OCO2
InChIInChI=1S/C19H19NO5/c1-11-4-6-14(7-5-11)25-13(3)19(22)20-16-9-18-17(23-10-24-18)8-15(16)12(2)21/h4-9,13H,10H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyLUDMPZWAKQLPTR-ZDUSSCGKSA-N
MW341.36 g/mol
LogP3.33
Rot. Bonds5

About (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide

(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide (PubChem CID 837344) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide
PubChem CID837344
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)[C@H](C)Oc1ccc(C)cc1)OCO2
InChIInChI=1S/C19H19NO5/c1-11-4-6-14(7-5-11)25-13(3)19(22)20-16-9-18-17(23-10-24-18)8-15(16)12(2)21/h4-9,13H,10H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyLUDMPZWAKQLPTR-ZDUSSCGKSA-N
XLogP3.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-tert-butylphenoxy)propanamide
CID 43024719
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 18076874
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide
CID 40558372
2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide
CID 45147847
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide
CID 18076867
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 55364059
1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519394
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519395
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)propanamide
CID 131894546
(2R)-2-(4-methylphenoxy)-N-[2-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]phenyl]propanamide
CID 1019889
(2R)-N-(2-hydroxy-4-methylphenyl)-2-(4-methylphenoxy)propanamide
CID 92534084
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
CID 46793688

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide?
The IUPAC name of (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide (CID 837344) is (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide?
The canonical SMILES for (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide is CC(=O)c1cc2c(cc1NC(=O)[C@H](C)Oc1ccc(C)cc1)OCO2.
What is the InChIKey of (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide?
The InChIKey is LUDMPZWAKQLPTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19NO5/c1-11-4-6-14(7-5-11)25-13(3)19(22)20-16-9-18-17(23-10-24-18)8-15(16)12(2)21/h4-9,13H,10H2,1-3H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide?
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide has a molecular weight of 341.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide is sourced from PubChem (CID 837344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).