(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide

C18H19FN2O4 — CID 94599199

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide
SMILESCCOc1cc(F)ccc1N[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19FN2O4/c1-3-23-16-8-12(19)4-6-14(16)20-11(2)18(22)21-13-5-7-15-17(9-13)25-10-24-15/h4-9,11,20H,3,10H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyXPUTZMAICJOISJ-NSHDSACASA-N
MW346.36 g/mol
LogP3.39
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide (PubChem CID 94599199) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide
PubChem CID94599199
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide
SMILESCCOc1cc(F)ccc1N[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19FN2O4/c1-3-23-16-8-12(19)4-6-14(16)20-11(2)18(22)21-13-5-7-15-17(9-13)25-10-24-15/h4-9,11,20H,3,10H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyXPUTZMAICJOISJ-NSHDSACASA-N
XLogP3.39
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606682
2-(2-ethoxy-4-fluoroanilino)-N-(ethylcarbamoyl)propanamide
CID 47062079
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
N-(1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 51167835
2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide
CID 4780583
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide
CID 55598497
N-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenoxy)propanamide
CID 2082414
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
(2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 7775065
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611228
N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196995

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide (CID 94599199) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide is CCOc1cc(F)ccc1N[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide?
The InChIKey is XPUTZMAICJOISJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-3-23-16-8-12(19)4-6-14(16)20-11(2)18(22)21-13-5-7-15-17(9-13)25-10-24-15/h4-9,11,20H,3,10H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide has a molecular weight of 346.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide is sourced from PubChem (CID 94599199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).