3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide

C16H16N2O3 — CID 28713210

IUPAC3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide
SMILESNc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16N2O3/c17-12-4-1-11(2-5-12)3-8-16(19)18-13-6-7-14-15(9-13)21-10-20-14/h1-2,4-7,9H,3,8,10,17H2,(H,18,19)
InChIKeyPQFQVKCKRHZSDW-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.57
Rot. Bonds4

About 3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide

3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide (PubChem CID 28713210) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide
PubChem CID28713210
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide
SMILESNc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16N2O3/c17-12-4-1-11(2-5-12)3-8-16(19)18-13-6-7-14-15(9-13)21-10-20-14/h1-2,4-7,9H,3,8,10,17H2,(H,18,19)
InChIKeyPQFQVKCKRHZSDW-UHFFFAOYSA-N
XLogP2.57
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)-3-pyridin-4-ylpropanamide
CID 110468454
N-(1,3-benzodioxol-5-yl)-3-(4-sulfamoylphenyl)propanamide
CID 27648509
2-(4-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24689811
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-3-phenylpropanamide
CID 110370617
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-3-(4-methoxyphenyl)propanamide
CID 110370645
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 17473344
N-(1,3-benzodioxol-5-yl)-3-[4-(2-methylpropylsulfamoyl)phenyl]propanamide
CID 2200896
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-[4-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-2,2-dimethylpropanamide
CID 24641729
3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide
CID 18121776
N-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 55609804

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of 3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide (CID 28713210) is 3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide is Nc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide?
The InChIKey is PQFQVKCKRHZSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-12-4-1-11(2-5-12)3-8-16(19)18-13-6-7-14-15(9-13)21-10-20-14/h1-2,4-7,9H,3,8,10,17H2,(H,18,19).
What are the key properties of 3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide?
3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide has a molecular weight of 284.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 28713210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).