3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide

C19H22N2O5 — CID 109028209

IUPAC3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCNc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C19H22N2O5/c1-23-15-5-3-13(9-17(15)24-2)11-21-19(22)7-8-20-14-4-6-16-18(10-14)26-12-25-16/h3-6,9-10,20H,7-8,11-12H2,1-2H3,(H,21,22)
InChIKeyCMZPRKQKRDYTBF-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.55
Rot. Bonds8

About 3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide

3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 109028209) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID109028209
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCNc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C19H22N2O5/c1-23-15-5-3-13(9-17(15)24-2)11-21-19(22)7-8-20-14-4-6-16-18(10-14)26-12-25-16/h3-6,9-10,20H,7-8,11-12H2,1-2H3,(H,21,22)
InChIKeyCMZPRKQKRDYTBF-UHFFFAOYSA-N
XLogP2.55
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.55
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-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109022696
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate
CID 109022673
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide
CID 109022653
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide
CID 109022658
3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide
CID 109040338
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028224
3-(3-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028172
3-(2,5-dimethoxyanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028189
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenoxy)propanamide
CID 2081460

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 109028209) is 3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCNc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is CMZPRKQKRDYTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-23-15-5-3-13(9-17(15)24-2)11-21-19(22)7-8-20-14-4-6-16-18(10-14)26-12-25-16/h3-6,9-10,20H,7-8,11-12H2,1-2H3,(H,21,22).
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 358.39 g/mol, XLogP of 2.55, 8 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-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 109028209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).