4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide

C21H25NO3 — CID 847771

IUPAC4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide
SMILESCCCc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)OCO2
InChIInChI=1S/C21H25NO3/c1-5-6-15-11-18-19(25-13-24-18)12-17(15)22-20(23)14-7-9-16(10-8-14)21(2,3)4/h7-12H,5-6,13H2,1-4H3,(H,22,23)
InChIKeyMHXBXMOQIMDNLQ-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.92
Rot. Bonds4

About 4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide

4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide (PubChem CID 847771) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide
PubChem CID847771
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide
SMILESCCCc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)OCO2
InChIInChI=1S/C21H25NO3/c1-5-6-15-11-18-19(25-13-24-18)12-17(15)22-20(23)14-7-9-16(10-8-14)21(2,3)4/h7-12H,5-6,13H2,1-4H3,(H,22,23)
InChIKeyMHXBXMOQIMDNLQ-UHFFFAOYSA-N
XLogP4.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide (CID 847771) is 4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide is CCCc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)OCO2.
What is the InChIKey of 4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide?
The InChIKey is MHXBXMOQIMDNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-5-6-15-11-18-19(25-13-24-18)12-17(15)22-20(23)14-7-9-16(10-8-14)21(2,3)4/h7-12H,5-6,13H2,1-4H3,(H,22,23).
What are the key properties of 4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide?
4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide has a molecular weight of 339.44 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide is sourced from PubChem (CID 847771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).