3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide

C17H16F2N2O3 — CID 109022867

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide
SMILESO=C(CCNCc1ccc2c(c1)OCO2)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O3/c18-13-3-2-12(8-14(13)19)21-17(22)5-6-20-9-11-1-4-15-16(7-11)24-10-23-15/h1-4,7-8,20H,5-6,9-10H2,(H,21,22)
InChIKeyLYZNDSISVRCLKI-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.81
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide

3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide (PubChem CID 109022867) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide
PubChem CID109022867
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide
SMILESO=C(CCNCc1ccc2c(c1)OCO2)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O3/c18-13-3-2-12(8-14(13)19)21-17(22)5-6-20-9-11-1-4-15-16(7-11)24-10-23-15/h1-4,7-8,20H,5-6,9-10H2,(H,21,22)
InChIKeyLYZNDSISVRCLKI-UHFFFAOYSA-N
XLogP2.81
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide
CID 109022776
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109022797
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019740
3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide
CID 109022837
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)pyridine-2-carboxamide
CID 109190697
N-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109022575
N-(3,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)acetamide
CID 55482496
N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 9042684
3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 109022844

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide (CID 109022867) is 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide is O=C(CCNCc1ccc2c(c1)OCO2)Nc1ccc(F)c(F)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide?
The InChIKey is LYZNDSISVRCLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c18-13-3-2-12(8-14(13)19)21-17(22)5-6-20-9-11-1-4-15-16(7-11)24-10-23-15/h1-4,7-8,20H,5-6,9-10H2,(H,21,22).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide?
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide has a molecular weight of 334.32 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 109022867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).