N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide

C17H15FN2O4 — CID 108947217

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15FN2O4/c18-12-2-4-13(5-3-12)20-17(22)8-16(21)19-9-11-1-6-14-15(7-11)24-10-23-14/h1-7H,8-10H2,(H,19,21)(H,20,22)
InChIKeyRVJWDIAFOAKTIL-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.20
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide (PubChem CID 108947217) has the molecular formula C17H15FN2O4 and a molecular weight of 330.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
PubChem CID108947217
Molecular FormulaC17H15FN2O4
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15FN2O4/c18-12-2-4-13(5-3-12)20-17(22)8-16(21)19-9-11-1-6-14-15(7-11)24-10-23-14/h1-7H,8-10H2,(H,19,21)(H,20,22)
InChIKeyRVJWDIAFOAKTIL-UHFFFAOYSA-N
XLogP2.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide
CID 39083640
N-[4-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166205185
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108947251
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109136698
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 112513932
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110298086
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 55308465
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-ethylphenyl)propanediamide
CID 108947205

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide (CID 108947217) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide is O=C(CC(=O)Nc1ccc(F)cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide?
The InChIKey is RVJWDIAFOAKTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4/c18-12-2-4-13(5-3-12)20-17(22)8-16(21)19-9-11-1-6-14-15(7-11)24-10-23-14/h1-7H,8-10H2,(H,19,21)(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide has a molecular weight of 330.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 108947217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).