3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride

C19H22ClN3O4 — CID 119618839

IUPAC3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride
SMILESCC(=O)NC(CC(=O)Nc1cc2c(cc1N)OCO2)c1ccc(C)cc1.Cl
InChIInChI=1S/C19H21N3O4.ClH/c1-11-3-5-13(6-4-11)15(21-12(2)23)9-19(24)22-16-8-18-17(7-14(16)20)25-10-26-18;/h3-8,15H,9-10,20H2,1-2H3,(H,21,23)(H,22,24);1H
InChIKeyTWPHKBGMZYHQEG-UHFFFAOYSA-N
MW391.86 g/mol
LogP2.93
Rot. Bonds5

About 3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride

3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride (PubChem CID 119618839) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride
PubChem CID119618839
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride
SMILESCC(=O)NC(CC(=O)Nc1cc2c(cc1N)OCO2)c1ccc(C)cc1.Cl
InChIInChI=1S/C19H21N3O4.ClH/c1-11-3-5-13(6-4-11)15(21-12(2)23)9-19(24)22-16-8-18-17(7-14(16)20)25-10-26-18;/h3-8,15H,9-10,20H2,1-2H3,(H,21,23)(H,22,24);1H
InChIKeyTWPHKBGMZYHQEG-UHFFFAOYSA-N
XLogP2.93
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 29418139
3-acetamido-N-(2-hydroxy-4-methylphenyl)-3-(4-methylphenyl)propanamide
CID 46690602
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride
CID 119618654
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
3-acetamido-N-(3,5-dimethylphenyl)-3-(4-methylphenyl)propanamide
CID 51195095
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide
CID 119618208
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)propanamide;hydrochloride
CID 119619033
3-acetamido-N-(2-bromophenyl)-3-(4-methylphenyl)propanamide
CID 51194779
3-acetamido-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-methylphenyl)propanamide
CID 55747515
3-acetamido-N-(4-chloro-2-fluorophenyl)-3-(4-methylphenyl)propanamide
CID 51195101
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide
CID 119618103
N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618694

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride?
The IUPAC name of 3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride (CID 119618839) is 3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride.
What is the SMILES notation for 3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride?
The canonical SMILES for 3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride is CC(=O)NC(CC(=O)Nc1cc2c(cc1N)OCO2)c1ccc(C)cc1.Cl.
What is the InChIKey of 3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride?
The InChIKey is TWPHKBGMZYHQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4.ClH/c1-11-3-5-13(6-4-11)15(21-12(2)23)9-19(24)22-16-8-18-17(7-14(16)20)25-10-26-18;/h3-8,15H,9-10,20H2,1-2H3,(H,21,23)(H,22,24);1H.
What are the key properties of 3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride?
3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride has a molecular weight of 391.86 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride is sourced from PubChem (CID 119618839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).