N-octan-2-yl-1,3-benzodioxole-4-carboxamide

C16H23NO3 — CID 55859305

IUPACN-octan-2-yl-1,3-benzodioxole-4-carboxamide
SMILESCCCCCCC(C)NC(=O)c1cccc2c1OCO2
InChIInChI=1S/C16H23NO3/c1-3-4-5-6-8-12(2)17-16(18)13-9-7-10-14-15(13)20-11-19-14/h7,9-10,12H,3-6,8,11H2,1-2H3,(H,17,18)
InChIKeyWIAVIENNTVFXOW-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.50
Rot. Bonds7

About N-octan-2-yl-1,3-benzodioxole-4-carboxamide

N-octan-2-yl-1,3-benzodioxole-4-carboxamide (PubChem CID 55859305) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is N-octan-2-yl-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-octan-2-yl-1,3-benzodioxole-4-carboxamide
PubChem CID55859305
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC NameN-octan-2-yl-1,3-benzodioxole-4-carboxamide
SMILESCCCCCCC(C)NC(=O)c1cccc2c1OCO2
InChIInChI=1S/C16H23NO3/c1-3-4-5-6-8-12(2)17-16(18)13-9-7-10-14-15(13)20-11-19-14/h7,9-10,12H,3-6,8,11H2,1-2H3,(H,17,18)
InChIKeyWIAVIENNTVFXOW-UHFFFAOYSA-N
XLogP3.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-octan-2-yl-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-octan-2-yl-1,3-benzodioxole-4-carboxamide (CID 55859305) is N-octan-2-yl-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-octan-2-yl-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-octan-2-yl-1,3-benzodioxole-4-carboxamide is CCCCCCC(C)NC(=O)c1cccc2c1OCO2.
What is the InChIKey of N-octan-2-yl-1,3-benzodioxole-4-carboxamide?
The InChIKey is WIAVIENNTVFXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-4-5-6-8-12(2)17-16(18)13-9-7-10-14-15(13)20-11-19-14/h7,9-10,12H,3-6,8,11H2,1-2H3,(H,17,18).
What are the key properties of N-octan-2-yl-1,3-benzodioxole-4-carboxamide?
N-octan-2-yl-1,3-benzodioxole-4-carboxamide has a molecular weight of 277.36 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-2-yl-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55859305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).