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

C17H16ClFN2O3 — CID 7775065

IUPAC(2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
SMILESC[C@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H16ClFN2O3/c1-10(17(22)21-14-4-2-11(19)8-13(14)18)20-12-3-5-15-16(9-12)24-7-6-23-15/h2-5,8-10,20H,6-7H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyGHWBJMKTRFSAEC-JTQLQIEISA-N
MW350.78 g/mol
LogP3.69
Rot. Bonds4

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

(2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide (PubChem CID 7775065) has the molecular formula C17H16ClFN2O3 and a molecular weight of 350.78 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
PubChem CID7775065
Molecular FormulaC17H16ClFN2O3
Molecular Weight350.78 g/mol
Exact Mass350.08
IUPAC Name(2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
SMILESC[C@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H16ClFN2O3/c1-10(17(22)21-14-4-2-11(19)8-13(14)18)20-12-3-5-15-16(9-12)24-7-6-23-15/h2-5,8-10,20H,6-7H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyGHWBJMKTRFSAEC-JTQLQIEISA-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'}

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-(4-fluoroanilino)propanamide
CID 51167752
(2S)-2-(4-chloroanilino)-N-(2-chloro-4-fluorophenyl)propanamide
CID 7928544
N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 51242256
N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 51242254
(2S)-2-(4-bromo-3-methylanilino)-N-(2-chloro-4-fluorophenyl)propanamide
CID 2571792
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 51242253
N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26364276
(2S)-2-(2-chloro-4-fluorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7610324
2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide
CID 4780583
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25474138
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943722
(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide
CID 25330966

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The IUPAC name of (2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide (CID 7775065) is (2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The canonical SMILES for (2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide is C[C@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of (2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The InChIKey is GHWBJMKTRFSAEC-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16ClFN2O3/c1-10(17(22)21-14-4-2-11(19)8-13(14)18)20-12-3-5-15-16(9-12)24-7-6-23-15/h2-5,8-10,20H,6-7H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
(2S)-N-(2-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 (2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide is sourced from PubChem (CID 7775065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).