(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide

C19H20ClNO4 — CID 1306650

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
SMILESCc1cc(O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc(C)c1Cl
InChIInChI=1S/C19H20ClNO4/c1-11-6-15(7-12(2)18(11)20)25-13(3)19(22)21-9-14-4-5-16-17(8-14)24-10-23-16/h4-8,13H,9-10H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyXWPQVGPOKYHXGN-ZDUSSCGKSA-N
MW361.83 g/mol
LogP3.77
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide (PubChem CID 1306650) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
PubChem CID1306650
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
SMILESCc1cc(O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc(C)c1Cl
InChIInChI=1S/C19H20ClNO4/c1-11-6-15(7-12(2)18(11)20)25-13(3)19(22)21-9-14-4-5-16-17(8-14)24-10-23-16/h4-8,13H,9-10H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyXWPQVGPOKYHXGN-ZDUSSCGKSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
CID 4615514
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide
CID 8604764
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8866127
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8866136
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 7858145
3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 45396767
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-diethoxyphenyl)methyl]propanamide
CID 132662629
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 17013697
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide
CID 17490574

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide (CID 1306650) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide is Cc1cc(O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc(C)c1Cl.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide?
The InChIKey is XWPQVGPOKYHXGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-11-6-15(7-12(2)18(11)20)25-13(3)19(22)21-9-14-4-5-16-17(8-14)24-10-23-16/h4-8,13H,9-10H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide has a molecular weight of 361.83 g/mol, XLogP of 3.77, 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-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide is sourced from PubChem (CID 1306650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).