N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide

C17H16ClFN2O3 — CID 51242256

IUPACN-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
SMILESCC(Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H16ClFN2O3/c1-10(17(22)21-11-2-4-14(19)13(18)8-11)20-12-3-5-15-16(9-12)24-7-6-23-15/h2-5,8-10,20H,6-7H2,1H3,(H,21,22)
InChIKeyLEZONCRGZVNROZ-UHFFFAOYSA-N
MW350.78 g/mol
LogP3.69
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide

N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide (PubChem CID 51242256) has the molecular formula C17H16ClFN2O3 and a molecular weight of 350.78 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
PubChem CID51242256
Molecular FormulaC17H16ClFN2O3
Molecular Weight350.78 g/mol
Exact Mass350.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
SMILESCC(Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H16ClFN2O3/c1-10(17(22)21-11-2-4-14(19)13(18)8-11)20-12-3-5-15-16(9-12)24-7-6-23-15/h2-5,8-10,20H,6-7H2,1H3,(H,21,22)
InChIKeyLEZONCRGZVNROZ-UHFFFAOYSA-N
XLogP3.69
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 7775065
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methoxyanilino)propanamide
CID 55430557
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988625
2-(4-acetylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42917950
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
CID 110764768
N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 51242254
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyanilino)propanamide
CID 17436766
(2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 26057005
2-(3-chloro-4-fluoroanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42912001
2-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)propanamide
CID 51248549
2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46561693
(2S)-2-(2,5-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 40793024

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide (CID 51242256) is N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide is CC(Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The InChIKey is LEZONCRGZVNROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O3/c1-10(17(22)21-11-2-4-14(19)13(18)8-11)20-12-3-5-15-16(9-12)24-7-6-23-15/h2-5,8-10,20H,6-7H2,1H3,(H,21,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide has a molecular weight of 350.78 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide is sourced from PubChem (CID 51242256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).