N-(1,3-benzodioxol-5-yl)-4-butoxybenzamide

C18H19NO4 — CID 2233891

IUPACN-(1,3-benzodioxol-5-yl)-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19NO4/c1-2-3-10-21-15-7-4-13(5-8-15)18(20)19-14-6-9-16-17(11-14)23-12-22-16/h4-9,11H,2-3,10,12H2,1H3,(H,19,20)
InChIKeyWJAGHEYNYPDBNE-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.85
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-4-butoxybenzamide (PubChem CID 2233891) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-butoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-butoxybenzamide
PubChem CID2233891
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19NO4/c1-2-3-10-21-15-7-4-13(5-8-15)18(20)19-14-6-9-16-17(11-14)23-12-22-16/h4-9,11H,2-3,10,12H2,1H3,(H,19,20)
InChIKeyWJAGHEYNYPDBNE-UHFFFAOYSA-N
XLogP3.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-yl)-4-butoxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-butoxybenzamide (CID 2233891) is N-(1,3-benzodioxol-5-yl)-4-butoxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-butoxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-butoxybenzamide is CCCCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-butoxybenzamide?
The InChIKey is WJAGHEYNYPDBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-2-3-10-21-15-7-4-13(5-8-15)18(20)19-14-6-9-16-17(11-14)23-12-22-16/h4-9,11H,2-3,10,12H2,1H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-butoxybenzamide?
N-(1,3-benzodioxol-5-yl)-4-butoxybenzamide has a molecular weight of 313.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-butoxybenzamide is sourced from PubChem (CID 2233891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).