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

C19H22N2O4 — CID 109022658

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide
SMILESCCOc1ccc(NCCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H22N2O4/c1-2-23-16-6-4-15(5-7-16)20-10-9-19(22)21-12-14-3-8-17-18(11-14)25-13-24-17/h3-8,11,20H,2,9-10,12-13H2,1H3,(H,21,22)
InChIKeyLQCCMPSHCCFAQU-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.93
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide (PubChem CID 109022658) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide
PubChem CID109022658
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide
SMILESCCOc1ccc(NCCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H22N2O4/c1-2-23-16-6-4-15(5-7-16)20-10-9-19(22)21-12-14-3-8-17-18(11-14)25-13-24-17/h3-8,11,20H,2,9-10,12-13H2,1H3,(H,21,22)
InChIKeyLQCCMPSHCCFAQU-UHFFFAOYSA-N
XLogP2.93
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate
CID 109022673
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109022696
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide
CID 109022653
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 87044762
3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028209
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-ethoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 2608068
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109022582
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethoxyanilino)pyrazine-2-carboxamide
CID 109282638
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-ethoxybenzamide
CID 9314669
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide (CID 109022658) is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide is CCOc1ccc(NCCC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide?
The InChIKey is LQCCMPSHCCFAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-2-23-16-6-4-15(5-7-16)20-10-9-19(22)21-12-14-3-8-17-18(11-14)25-13-24-17/h3-8,11,20H,2,9-10,12-13H2,1H3,(H,21,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide has a molecular weight of 342.40 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide is sourced from PubChem (CID 109022658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).