N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide

C20H21NO5 — CID 9313911

IUPACN-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide
SMILESCCCOc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21NO5/c1-2-11-24-16-6-3-14(4-7-16)17(22)8-10-20(23)21-15-5-9-18-19(12-15)26-13-25-18/h3-7,9,12H,2,8,10-11,13H2,1H3,(H,21,23)
InChIKeyAXWYHOMTNBYRJK-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.81
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide

N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide (PubChem CID 9313911) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide
PubChem CID9313911
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide
SMILESCCCOc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21NO5/c1-2-11-24-16-6-3-14(4-7-16)17(22)8-10-20(23)21-15-5-9-18-19(12-15)26-13-25-18/h3-7,9,12H,2,8,10-11,13H2,1H3,(H,21,23)
InChIKeyAXWYHOMTNBYRJK-UHFFFAOYSA-N
XLogP3.81
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylphenyl)-4-oxo-N-(4-propoxyphenyl)butanamide
CID 110493382
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate
CID 2605671
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 60516641
1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one
CID 53415848
N-[4-(3-amino-3-oxopropoxy)phenyl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 55727969
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7265430
N-(1,3-benzodioxol-5-yl)-2-(2-propoxyphenoxy)acetamide
CID 7730837
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 119618979
N-(5-acetamido-2-fluorophenyl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 55551846
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 9113502
N-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenoxy)propanamide
CID 2082414

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide (CID 9313911) is N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide is CCCOc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide?
The InChIKey is AXWYHOMTNBYRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-2-11-24-16-6-3-14(4-7-16)17(22)8-10-20(23)21-15-5-9-18-19(12-15)26-13-25-18/h3-7,9,12H,2,8,10-11,13H2,1H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide?
N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide has a molecular weight of 355.39 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide is sourced from PubChem (CID 9313911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).