N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide

C20H24N2O6 — CID 109022696

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
SMILESCOc1cc(NCCC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C20H24N2O6/c1-24-17-9-14(10-18(25-2)20(17)26-3)21-7-6-19(23)22-11-13-4-5-15-16(8-13)28-12-27-15/h4-5,8-10,21H,6-7,11-12H2,1-3H3,(H,22,23)
InChIKeyXCKGTKCLWBRHNY-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.56
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide (PubChem CID 109022696) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
PubChem CID109022696
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
SMILESCOc1cc(NCCC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C20H24N2O6/c1-24-17-9-14(10-18(25-2)20(17)26-3)21-7-6-19(23)22-11-13-4-5-15-16(8-13)28-12-27-15/h4-5,8-10,21H,6-7,11-12H2,1-3H3,(H,22,23)
InChIKeyXCKGTKCLWBRHNY-UHFFFAOYSA-N
XLogP2.56
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028209
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate
CID 109022673
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide
CID 109022658
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide
CID 109022653
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenoxy)propanamide
CID 2081460
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109022582
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
CID 86928622
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium
CID 8924878

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide (CID 109022696) is N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide is COc1cc(NCCC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide?
The InChIKey is XCKGTKCLWBRHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-24-17-9-14(10-18(25-2)20(17)26-3)21-7-6-19(23)22-11-13-4-5-15-16(8-13)28-12-27-15/h4-5,8-10,21H,6-7,11-12H2,1-3H3,(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide has a molecular weight of 388.42 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide is sourced from PubChem (CID 109022696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).