(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C19H20ClFN2O3 — CID 2443670

IUPAC(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C19H20ClFN2O3/c1-12(23(2)11-14-15(20)4-3-5-16(14)21)19(24)22-13-6-7-17-18(10-13)26-9-8-25-17/h3-7,10,12H,8-9,11H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyHHEXHJLDXRIGCY-LBPRGKRZSA-N
MW378.83 g/mol
LogP3.71
Rot. Bonds5

About (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 2443670) has the molecular formula C19H20ClFN2O3 and a molecular weight of 378.83 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID2443670
Molecular FormulaC19H20ClFN2O3
Molecular Weight378.83 g/mol
Exact Mass378.11
IUPAC Name(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C19H20ClFN2O3/c1-12(23(2)11-14-15(20)4-3-5-16(14)21)19(24)22-13-6-7-17-18(10-13)26-9-8-25-17/h3-7,10,12H,8-9,11H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyHHEXHJLDXRIGCY-LBPRGKRZSA-N
XLogP3.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46561693
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517821
(2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide
CID 9357109
N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide
CID 51167371
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(5-fluoro-2-methylphenyl)propanamide
CID 55524827
(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 31374774
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide
CID 9357083
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7466947
N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 51242256
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138195
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]propanamide
CID 94135740
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(4-chlorophenyl)methyl]propanamide
CID 17475859

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 2443670) is (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is HHEXHJLDXRIGCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClFN2O3/c1-12(23(2)11-14-15(20)4-3-5-16(14)21)19(24)22-13-6-7-17-18(10-13)26-9-8-25-17/h3-7,10,12H,8-9,11H2,1-2H3,(H,22,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 378.83 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 2443670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).