N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide

C18H20N2O3 — CID 119618103

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(CCC(=O)Nc2cc3c(cc2N)OCO3)c(C)c1
InChIInChI=1S/C18H20N2O3/c1-11-3-4-13(12(2)7-11)5-6-18(21)20-15-9-17-16(8-14(15)19)22-10-23-17/h3-4,7-9H,5-6,10,19H2,1-2H3,(H,20,21)
InChIKeyBGKDFJARHOCEDI-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.19
Rot. Bonds4

About N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide

N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide (PubChem CID 119618103) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide
PubChem CID119618103
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(CCC(=O)Nc2cc3c(cc2N)OCO3)c(C)c1
InChIInChI=1S/C18H20N2O3/c1-11-3-4-13(12(2)7-11)5-6-18(21)20-15-9-17-16(8-14(15)19)22-10-23-17/h3-4,7-9H,5-6,10,19H2,1-2H3,(H,20,21)
InChIKeyBGKDFJARHOCEDI-UHFFFAOYSA-N
XLogP3.19
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide
CID 119618243
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)propanamide;hydrochloride
CID 119619033
N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide
CID 119618453
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide
CID 119617986
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylphenyl)propanamide
CID 18129704
3-(2,4-dimethylphenyl)propanehydrazide
CID 116843444
N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 119618427
4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
CID 119618095
3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride
CID 119618839
N-(6-amino-1,3-benzodioxol-5-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618257
N-[4-(carbamoylamino)phenyl]-3-(2,4-dimethylphenyl)propanamide
CID 33155134
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide (CID 119618103) is N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide is Cc1ccc(CCC(=O)Nc2cc3c(cc2N)OCO3)c(C)c1.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide?
The InChIKey is BGKDFJARHOCEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11-3-4-13(12(2)7-11)5-6-18(21)20-15-9-17-16(8-14(15)19)22-10-23-17/h3-4,7-9H,5-6,10,19H2,1-2H3,(H,20,21).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide?
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide has a molecular weight of 312.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide is sourced from PubChem (CID 119618103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).