3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide

C18H20N2O5 — CID 109040338

IUPAC3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide
SMILESCOc1ccc(OC)c(NC(=O)CCNc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H20N2O5/c1-22-13-4-6-15(23-2)14(10-13)20-18(21)7-8-19-12-3-5-16-17(9-12)25-11-24-16/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,21)
InChIKeyOAMKSCXGRULJFR-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.87
Rot. Bonds7

About 3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide

3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide (PubChem CID 109040338) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide
PubChem CID109040338
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide
SMILESCOc1ccc(OC)c(NC(=O)CCNc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H20N2O5/c1-22-13-4-6-15(23-2)14(10-13)20-18(21)7-8-19-12-3-5-16-17(9-12)25-11-24-16/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,21)
InChIKeyOAMKSCXGRULJFR-UHFFFAOYSA-N
XLogP2.87
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethoxyphenyl)-3-(4-fluoroanilino)propanamide
CID 109037732
1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea
CID 17378931
3-(3-chloro-4-methylanilino)-N-(2,5-dimethoxyphenyl)propanamide
CID 109038680
N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042359
methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109041308
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028209
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
3-(1,3-benzodioxol-5-ylamino)-N-(2-propan-2-yloxyphenyl)propanamide
CID 109040119
N-(1,3-benzodioxol-5-yl)-N'-(5-chloro-2-methoxyphenyl)propanediamide
CID 108955463
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)urea
CID 17378932
3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-methoxy-5-methylphenyl)propanamide
CID 109022810

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide (CID 109040338) is 3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide is COc1ccc(OC)c(NC(=O)CCNc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide?
The InChIKey is OAMKSCXGRULJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-22-13-4-6-15(23-2)14(10-13)20-18(21)7-8-19-12-3-5-16-17(9-12)25-11-24-16/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,21).
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide?
3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide has a molecular weight of 344.37 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide is sourced from PubChem (CID 109040338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).