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

C18H18N2O4 — CID 649298

IUPACN-[3-(butanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H18N2O4/c1-2-4-17(21)19-13-5-3-6-14(10-13)20-18(22)12-7-8-15-16(9-12)24-11-23-15/h3,5-10H,2,4,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyWDNBILUKXNDUHE-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.41
Rot. Bonds5

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

N-[3-(butanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 649298) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-[3-(butanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(butanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID649298
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-[3-(butanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H18N2O4/c1-2-4-17(21)19-13-5-3-6-14(10-13)20-18(22)12-7-8-15-16(9-12)24-11-23-15/h3,5-10H,2,4,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyWDNBILUKXNDUHE-UHFFFAOYSA-N
XLogP3.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(butanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(butanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide (CID 649298) is N-[3-(butanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(butanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(butanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide is CCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-(butanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WDNBILUKXNDUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-2-4-17(21)19-13-5-3-6-14(10-13)20-18(22)12-7-8-15-16(9-12)24-11-23-15/h3,5-10H,2,4,11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-[3-(butanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-(butanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 326.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 649298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).