N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide

C20H23NO4 — CID 43904877

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide
SMILESCCC(Oc1cc(C)ccc1C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23NO4/c1-4-16(25-18-9-13(2)5-6-14(18)3)20(22)21-11-15-7-8-17-19(10-15)24-12-23-17/h5-10,16H,4,11-12H2,1-3H3,(H,21,22)
InChIKeyYYVWHMSTKUCVBO-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.51
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide (PubChem CID 43904877) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide
PubChem CID43904877
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide
SMILESCCC(Oc1cc(C)ccc1C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23NO4/c1-4-16(25-18-9-13(2)5-6-14(18)3)20(22)21-11-15-7-8-17-19(10-15)24-12-23-17/h5-10,16H,4,11-12H2,1-3H3,(H,21,22)
InChIKeyYYVWHMSTKUCVBO-UHFFFAOYSA-N
XLogP3.51
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenoxy)butanamide
CID 132760630
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92676118
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide
CID 28564509
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide
CID 7443270
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide
CID 43907223
(2S)-2-(2,5-dimethylphenoxy)-N-[(3-methylphenyl)methyl]butanamide
CID 92682902
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
CID 92672498
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 17013697
(2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 92646509
N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133184927
(2R)-2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
CID 92685617
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide
CID 2639880

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide (CID 43904877) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide is CCC(Oc1cc(C)ccc1C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide?
The InChIKey is YYVWHMSTKUCVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-4-16(25-18-9-13(2)5-6-14(18)3)20(22)21-11-15-7-8-17-19(10-15)24-12-23-17/h5-10,16H,4,11-12H2,1-3H3,(H,21,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide has a molecular weight of 341.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide is sourced from PubChem (CID 43904877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).