3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride

C20H25ClN2O4 — CID 120610684

IUPAC3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride
SMILESCOCCN(Cc1ccc2c(c1)OCO2)C(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C20H24N2O4.ClH/c1-24-11-10-22(13-15-6-8-18-19(12-15)26-14-25-18)20(23)9-7-16-4-2-3-5-17(16)21;/h2-6,8,12H,7,9-11,13-14,21H2,1H3;1H
InChIKeyHJPXBHCSMFCLSZ-UHFFFAOYSA-N
MW392.88 g/mol
LogP3.03
Rot. Bonds8

About 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride

3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride (PubChem CID 120610684) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride
PubChem CID120610684
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Name3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride
SMILESCOCCN(Cc1ccc2c(c1)OCO2)C(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C20H24N2O4.ClH/c1-24-11-10-22(13-15-6-8-18-19(12-15)26-14-25-18)20(23)9-7-16-4-2-3-5-17(16)21;/h2-6,8,12H,7,9-11,13-14,21H2,1H3;1H
InChIKeyHJPXBHCSMFCLSZ-UHFFFAOYSA-N
XLogP3.03
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride
CID 120608250
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-3-phenylpropanamide;hydrochloride
CID 119951448
3-(2-aminophenyl)-N-butyl-N-(2-methoxyethyl)propanamide;hydrochloride
CID 120610634
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2-methylbenzamide;hydrochloride
CID 120632437
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)hexanamide
CID 3459730
N-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethylamino)-N-(2-methoxyethyl)acetamide
CID 119782947
3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(furan-2-ylmethyl)-1-(2-methoxyethyl)urea
CID 87000370
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(furan-2-yl)propanamide
CID 78801443
trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 125131926
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]acetamide
CID 4205237
4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
CID 122023297
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119782938

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride (CID 120610684) is 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride is COCCN(Cc1ccc2c(c1)OCO2)C(=O)CCc1ccccc1N.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride?
The InChIKey is HJPXBHCSMFCLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4.ClH/c1-24-11-10-22(13-15-6-8-18-19(12-15)26-14-25-18)20(23)9-7-16-4-2-3-5-17(16)21;/h2-6,8,12H,7,9-11,13-14,21H2,1H3;1H.
What are the key properties of 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride?
3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride has a molecular weight of 392.88 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride is sourced from PubChem (CID 120610684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).