N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide

C19H20N2O4 — CID 847830

IUPACN-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O4/c1-19(2,3)21-18(23)13-6-4-5-7-14(13)20-17(22)12-8-9-15-16(10-12)25-11-24-15/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyATHBDOZHZDNXDX-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.20
Rot. Bonds3

About N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 847830) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID847830
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC NameN-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O4/c1-19(2,3)21-18(23)13-6-4-5-7-14(13)20-17(22)12-8-9-15-16(10-12)25-11-24-15/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyATHBDOZHZDNXDX-UHFFFAOYSA-N
XLogP3.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1,3-benzodioxol-5-yl(2,3-dihydro-1H-indol-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 847830) is N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide is CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ATHBDOZHZDNXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-19(2,3)21-18(23)13-6-4-5-7-14(13)20-17(22)12-8-9-15-16(10-12)25-11-24-15/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 847830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).