(2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide

C19H20ClNO4 — CID 27840014

IUPAC(2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20ClNO4/c1-12(14-3-8-17-18(11-14)24-10-9-23-17)21-19(22)13(2)25-16-6-4-15(20)5-7-16/h3-8,11-13H,9-10H2,1-2H3,(H,21,22)/t12-,13-/m0/s1
InChIKeyGBNDMJMRHUKKJA-STQMWFEESA-N
MW361.83 g/mol
LogP3.76
Rot. Bonds5

About (2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide

(2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide (PubChem CID 27840014) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
PubChem CID27840014
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name(2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20ClNO4/c1-12(14-3-8-17-18(11-14)24-10-9-23-17)21-19(22)13(2)25-16-6-4-15(20)5-7-16/h3-8,11-13H,9-10H2,1-2H3,(H,21,22)/t12-,13-/m0/s1
InChIKeyGBNDMJMRHUKKJA-STQMWFEESA-N
XLogP3.76
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-fluorophenoxy)propanamide
CID 94070197
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
(2R)-2-(4-chlorophenoxy)-N-[(1R)-1-(4-chlorophenyl)ethyl]propanamide
CID 8751655
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 27840316
(2R)-2-(4-chlorophenoxy)-N-[(1R)-1-naphthalen-2-ylethyl]propanamide
CID 8025361
2-(4-chlorophenoxy)-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 53282264
(2R)-2-(4-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 99130919
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dimethylphenoxy)propanamide
CID 133230427
(2R)-2-(4-chlorophenoxy)-N-[(1R)-1-phenylethyl]propanamide
CID 2094690
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide
CID 43022125
(2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide
CID 30804445

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide (CID 27840014) is (2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide is C[C@H](Oc1ccc(Cl)cc1)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The InChIKey is GBNDMJMRHUKKJA-STQMWFEESA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-12(14-3-8-17-18(11-14)24-10-9-23-17)21-19(22)13(2)25-16-6-4-15(20)5-7-16/h3-8,11-13H,9-10H2,1-2H3,(H,21,22)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
(2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide has a molecular weight of 361.83 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide is sourced from PubChem (CID 27840014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).