N-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C18H18N2O4 — CID 651087

IUPACN-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H18N2O4/c1-2-17(21)19-13-4-3-5-14(11-13)20-18(22)12-6-7-15-16(10-12)24-9-8-23-15/h3-7,10-11H,2,8-9H2,1H3,(H,19,21)(H,20,22)
InChIKeyUCAPWHVSJLHKKF-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.06
Rot. Bonds4

About N-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 651087) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID651087
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H18N2O4/c1-2-17(21)19-13-4-3-5-14(11-13)20-18(22)12-6-7-15-16(10-12)24-9-8-23-15/h3-7,10-11H,2,8-9H2,1H3,(H,19,21)(H,20,22)
InChIKeyUCAPWHVSJLHKKF-UHFFFAOYSA-N
XLogP3.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 651087) is N-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is UCAPWHVSJLHKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-2-17(21)19-13-4-3-5-14(11-13)20-18(22)12-6-7-15-16(10-12)24-9-8-23-15/h3-7,10-11H,2,8-9H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 326.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(propanoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 651087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).