N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide

C18H17NO3 — CID 2971453

IUPACN-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCCc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO3/c20-18(13-8-9-16-17(10-13)22-11-21-16)19-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,8-10,15H,3,5,7,11H2,(H,19,20)
InChIKeyQGWHBHBJGPJINC-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.22
Rot. Bonds2

About N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide

N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 2971453) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID2971453
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC NameN-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCCc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO3/c20-18(13-8-9-16-17(10-13)22-11-21-16)19-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,8-10,15H,3,5,7,11H2,(H,19,20)
InChIKeyQGWHBHBJGPJINC-UHFFFAOYSA-N
XLogP3.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide (CID 2971453) is N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide is O=C(NC1CCCc2ccccc21)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is QGWHBHBJGPJINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c20-18(13-8-9-16-17(10-13)22-11-21-16)19-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,8-10,15H,3,5,7,11H2,(H,19,20).
What are the key properties of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide?
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2971453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).