N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide

C21H25NO4 — CID 4615514

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25NO4/c1-14(26-17-8-6-16(7-9-17)21(2,3)4)20(23)22-12-15-5-10-18-19(11-15)25-13-24-18/h5-11,14H,12-13H2,1-4H3,(H,22,23)
InChIKeyNKSYDEWHEYNMGJ-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.80
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide (PubChem CID 4615514) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
PubChem CID4615514
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25NO4/c1-14(26-17-8-6-16(7-9-17)21(2,3)4)20(23)22-12-15-5-10-18-19(11-15)25-13-24-18/h5-11,14H,12-13H2,1-4H3,(H,22,23)
InChIKeyNKSYDEWHEYNMGJ-UHFFFAOYSA-N
XLogP3.80
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8985042
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide
CID 8604764
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 7858145
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 45396767
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 1306650
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8866136
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8866127
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 17490684
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2088469

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide (CID 4615514) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide is CC(Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide?
The InChIKey is NKSYDEWHEYNMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14(26-17-8-6-16(7-9-17)21(2,3)4)20(23)22-12-15-5-10-18-19(11-15)25-13-24-18/h5-11,14H,12-13H2,1-4H3,(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide has a molecular weight of 355.43 g/mol, XLogP of 3.80, 5 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-(4-tert-butylphenoxy)propanamide is sourced from PubChem (CID 4615514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).