3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide

C19H21NO4 — CID 18121430

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)CCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H21NO4/c1-14-2-6-16(7-3-14)22-11-10-20-19(21)9-5-15-4-8-17-18(12-15)24-13-23-17/h2-4,6-8,12H,5,9-11,13H2,1H3,(H,20,21)
InChIKeyLGJRVHKQHDVCNK-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.85
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide (PubChem CID 18121430) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
PubChem CID18121430
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)CCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H21NO4/c1-14-2-6-16(7-3-14)22-11-10-20-19(21)9-5-15-4-8-17-18(12-15)24-13-23-17/h2-4,6-8,12H,5,9-11,13H2,1H3,(H,20,21)
InChIKeyLGJRVHKQHDVCNK-UHFFFAOYSA-N
XLogP2.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121428
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide
CID 31948625
N-[2-(4-aminophenoxy)ethyl]-3-(4-methylphenyl)propanamide
CID 84816880
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylphenyl)propanamide
CID 18129704
N-[2-(4-methylphenoxy)ethyl]-3-phenylpropanamide
CID 5227207
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 78780818
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 26710403
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide (CID 18121430) is 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide is Cc1ccc(OCCNC(=O)CCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide?
The InChIKey is LGJRVHKQHDVCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-14-2-6-16(7-3-14)22-11-10-20-19(21)9-5-15-4-8-17-18(12-15)24-13-23-17/h2-4,6-8,12H,5,9-11,13H2,1H3,(H,20,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide has a molecular weight of 327.38 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 18121430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).