N-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide

C19H20N2O4 — CID 2207694

IUPACN-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H20N2O4/c1-2-3-7-18(22)20-14-5-4-6-15(11-14)21-19(23)13-8-9-16-17(10-13)25-12-24-16/h4-6,8-11H,2-3,7,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyOERRJVSGLQXASB-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.80
Rot. Bonds6

About N-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2207694) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID2207694
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC NameN-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H20N2O4/c1-2-3-7-18(22)20-14-5-4-6-15(11-14)21-19(23)13-8-9-16-17(10-13)25-12-24-16/h4-6,8-11H,2-3,7,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyOERRJVSGLQXASB-UHFFFAOYSA-N
XLogP3.80
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide (CID 2207694) is N-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide is CCCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OERRJVSGLQXASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-2-3-7-18(22)20-14-5-4-6-15(11-14)21-19(23)13-8-9-16-17(10-13)25-12-24-16/h4-6,8-11H,2-3,7,12H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2207694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).