N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide

C19H21NO3 — CID 673797

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H21NO3/c1-19(2,3)15-7-5-14(6-8-15)18(21)20-11-13-4-9-16-17(10-13)23-12-22-16/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyBDFICRLLTCGCFU-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.64
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide (PubChem CID 673797) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
PubChem CID673797
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H21NO3/c1-19(2,3)15-7-5-14(6-8-15)18(21)20-11-13-4-9-16-17(10-13)23-12-22-16/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyBDFICRLLTCGCFU-UHFFFAOYSA-N
XLogP3.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2088469
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
CID 108998839
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide (CID 673797) is N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide?
The InChIKey is BDFICRLLTCGCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-19(2,3)15-7-5-14(6-8-15)18(21)20-11-13-4-9-16-17(10-13)23-12-22-16/h4-10H,11-12H2,1-3H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide has a molecular weight of 311.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide is sourced from PubChem (CID 673797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).