N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide

C16H16N2O3 — CID 50880688

IUPACN-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(N)cc(C)c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O3/c1-9-5-12(17)6-10(2)15(9)18-16(19)11-3-4-13-14(7-11)21-8-20-13/h3-7H,8,17H2,1-2H3,(H,18,19)
InChIKeyWRFAFKTWAQLYEO-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.87
Rot. Bonds2

About N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide

N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 50880688) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID50880688
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC NameN-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(N)cc(C)c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O3/c1-9-5-12(17)6-10(2)15(9)18-16(19)11-3-4-13-14(7-11)21-8-20-13/h3-7H,8,17H2,1-2H3,(H,18,19)
InChIKeyWRFAFKTWAQLYEO-UHFFFAOYSA-N
XLogP2.87
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.87
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-2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 43548108
N-(2-amino-6-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 43330066
N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5346241
N-(5-carbamoyl-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 23992808
N-(4-amino-2,6-dimethylphenyl)-4-methylbenzamide
CID 50880342
N-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide
CID 43399101
N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 16771364
N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 19579239
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
N-(6-amino-1,3-benzodioxol-5-yl)-3,4-dimethylbenzamide
CID 43548296
N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 26198598

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide (CID 50880688) is N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide is Cc1cc(N)cc(C)c1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is WRFAFKTWAQLYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-9-5-12(17)6-10(2)15(9)18-16(19)11-3-4-13-14(7-11)21-8-20-13/h3-7H,8,17H2,1-2H3,(H,18,19).
What are the key properties of N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide?
N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 284.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 50880688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).