(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide

C18H19FN2O3 — CID 8517821

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)Cc1ccccc1F
InChIInChI=1S/C18H19FN2O3/c1-12(21(2)10-13-5-3-4-6-15(13)19)18(22)20-14-7-8-16-17(9-14)24-11-23-16/h3-9,12H,10-11H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyXFHYPMQURXTSIK-LBPRGKRZSA-N
MW330.36 g/mol
LogP3.01
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide (PubChem CID 8517821) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
PubChem CID8517821
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)Cc1ccccc1F
InChIInChI=1S/C18H19FN2O3/c1-12(21(2)10-13-5-3-4-6-15(13)19)18(22)20-14-7-8-16-17(9-14)24-11-23-16/h3-9,12H,10-11H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyXFHYPMQURXTSIK-LBPRGKRZSA-N
XLogP3.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8516621
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 4818793
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 8517560
N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide
CID 51167371
(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2443670
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
CID 9357555
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide
CID 40938280
2-[(2-fluorophenyl)methyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 4845097
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049649
(2R)-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517819
(2S)-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517815
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 27251961

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide (CID 8517821) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)Cc1ccccc1F.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide?
The InChIKey is XFHYPMQURXTSIK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-12(21(2)10-13-5-3-4-6-15(13)19)18(22)20-14-7-8-16-17(9-14)24-11-23-16/h3-9,12H,10-11H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide has a molecular weight of 330.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 8517821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).