N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide

C18H20N2O3 — CID 119618208

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide
SMILESCc1ccccc1C(C)CC(=O)Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C18H20N2O3/c1-11-5-3-4-6-13(11)12(2)7-18(21)20-15-9-17-16(8-14(15)19)22-10-23-17/h3-6,8-9,12H,7,10,19H2,1-2H3,(H,20,21)
InChIKeyFBWQXTVDEUULQC-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.44
Rot. Bonds4

About N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide

N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide (PubChem CID 119618208) 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-methylphenyl)butanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide
PubChem CID119618208
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide
SMILESCc1ccccc1C(C)CC(=O)Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C18H20N2O3/c1-11-5-3-4-6-13(11)12(2)7-18(21)20-15-9-17-16(8-14(15)19)22-10-23-17/h3-6,8-9,12H,7,10,19H2,1-2H3,(H,20,21)
InChIKeyFBWQXTVDEUULQC-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride
CID 119618654
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)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119618946
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide
CID 119618103
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
CID 46797259
N-(6-amino-1,3-benzodioxol-5-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618257
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
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)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618694
N-(6-amino-1,3-benzodioxol-5-yl)-3,4-dimethylbenzamide
CID 43548296
N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide
CID 119618069

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide (CID 119618208) is N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide is Cc1ccccc1C(C)CC(=O)Nc1cc2c(cc1N)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide?
The InChIKey is FBWQXTVDEUULQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11-5-3-4-6-13(11)12(2)7-18(21)20-15-9-17-16(8-14(15)19)22-10-23-17/h3-6,8-9,12H,7,10,19H2,1-2H3,(H,20,21).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide?
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide has a molecular weight of 312.37 g/mol, XLogP of 3.44, 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-methylphenyl)butanamide is sourced from PubChem (CID 119618208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).