(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide

C19H21FN2O4 — CID 51565515

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide
SMILESC[C@H](NCCOc1ccccc1F)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21FN2O4/c1-13(21-8-9-24-16-5-3-2-4-15(16)20)19(23)22-11-14-6-7-17-18(10-14)26-12-25-17/h2-7,10,13,21H,8-9,11-12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeySTOYTLOLEISKSW-ZDUSSCGKSA-N
MW360.39 g/mol
LogP2.23
Rot. Bonds8

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide (PubChem CID 51565515) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide
PubChem CID51565515
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide
SMILESC[C@H](NCCOc1ccccc1F)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21FN2O4/c1-13(21-8-9-24-16-5-3-2-4-15(16)20)19(23)22-11-14-6-7-17-18(10-14)26-12-25-17/h2-7,10,13,21H,8-9,11-12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeySTOYTLOLEISKSW-ZDUSSCGKSA-N
XLogP2.23
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide
CID 7443270
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 27658928
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 2566489
N-[2-(2-fluorophenoxy)ethyl]-2-methylpropanamide
CID 110478459
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 7841816
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenoxy)butanamide
CID 132760630
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133213185

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide (CID 51565515) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide is C[C@H](NCCOc1ccccc1F)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide?
The InChIKey is STOYTLOLEISKSW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21FN2O4/c1-13(21-8-9-24-16-5-3-2-4-15(16)20)19(23)22-11-14-6-7-17-18(10-14)26-12-25-17/h2-7,10,13,21H,8-9,11-12H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide has a molecular weight of 360.39 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide is sourced from PubChem (CID 51565515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).