3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide

C21H24N2O5 — CID 55747515

IUPAC3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide
SMILESCC(=O)NC(CC(=O)NCCOc1ccc2c(c1)OCO2)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O5/c1-14-3-5-16(6-4-14)18(23-15(2)24)12-21(25)22-9-10-26-17-7-8-19-20(11-17)28-13-27-19/h3-8,11,18H,9-10,12-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyAFOZLJWRSGLTFA-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.49
Rot. Bonds8

About 3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide

3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide (PubChem CID 55747515) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide
PubChem CID55747515
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide
SMILESCC(=O)NC(CC(=O)NCCOc1ccc2c(c1)OCO2)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O5/c1-14-3-5-16(6-4-14)18(23-15(2)24)12-21(25)22-9-10-26-17-7-8-19-20(11-17)28-13-27-19/h3-8,11,18H,9-10,12-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyAFOZLJWRSGLTFA-UHFFFAOYSA-N
XLogP2.49
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121430
3-acetamido-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 167944863
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735550
2-(4-acetylphenoxy)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]acetamide
CID 55747511
3-acetamido-N-[2-(ethylamino)ethyl]-3-(4-methylphenyl)propanamide
CID 119508593
3-acetamido-N-[3-(methylamino)propyl]-3-(4-methylphenyl)propanamide
CID 119433343
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 55747351
3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride
CID 119618839
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 78780818
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2,4-dimethylphenyl)urea
CID 112975159
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide?
The IUPAC name of 3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide (CID 55747515) is 3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide?
The canonical SMILES for 3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide is CC(=O)NC(CC(=O)NCCOc1ccc2c(c1)OCO2)c1ccc(C)cc1.
What is the InChIKey of 3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide?
The InChIKey is AFOZLJWRSGLTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14-3-5-16(6-4-14)18(23-15(2)24)12-21(25)22-9-10-26-17-7-8-19-20(11-17)28-13-27-19/h3-8,11,18H,9-10,12-13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide?
3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide has a molecular weight of 384.43 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 55747515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).