N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

C21H25NO4 — CID 17013697

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H25NO4/c1-13(2)17-7-5-14(3)9-19(17)26-15(4)21(23)22-11-16-6-8-18-20(10-16)25-12-24-18/h5-10,13,15H,11-12H2,1-4H3,(H,22,23)
InChIKeyIZMORRSDXVNFBL-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.93
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (PubChem CID 17013697) 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-(5-methyl-2-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
PubChem CID17013697
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H25NO4/c1-13(2)17-7-5-14(3)9-19(17)26-15(4)21(23)22-11-16-6-8-18-20(10-16)25-12-24-18/h5-10,13,15H,11-12H2,1-4H3,(H,22,23)
InChIKeyIZMORRSDXVNFBL-UHFFFAOYSA-N
XLogP3.93
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133235431
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2629844
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide
CID 43904877
(2S)-2-(5-methyl-2-propan-2-ylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 100600862
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 1306650
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
2-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxy-N-benzylbenzamide
CID 17430137
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
CID 4615514
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide
CID 40973919
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide
CID 7820033
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide
CID 7820035
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide
CID 8604764

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (CID 17013697) is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is Cc1ccc(C(C)C)c(OC(C)C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The InChIKey is IZMORRSDXVNFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13(2)17-7-5-14(3)9-19(17)26-15(4)21(23)22-11-16-6-8-18-20(10-16)25-12-24-18/h5-10,13,15H,11-12H2,1-4H3,(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide has a molecular weight of 355.43 g/mol, XLogP of 3.93, 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-(5-methyl-2-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 17013697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).