N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide

C17H17NO4 — CID 674577

IUPACN-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO4/c1-20-14-6-2-12(3-7-14)4-9-17(19)18-13-5-8-15-16(10-13)22-11-21-15/h2-3,5-8,10H,4,9,11H2,1H3,(H,18,19)
InChIKeyANHCSBRBPQQMSS-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.00
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide

N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide (PubChem CID 674577) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
PubChem CID674577
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO4/c1-20-14-6-2-12(3-7-14)4-9-17(19)18-13-5-8-15-16(10-13)22-11-21-15/h2-3,5-8,10H,4,9,11H2,1H3,(H,18,19)
InChIKeyANHCSBRBPQQMSS-UHFFFAOYSA-N
XLogP3.00
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide (CID 674577) is N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is ANHCSBRBPQQMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-20-14-6-2-12(3-7-14)4-9-17(19)18-13-5-8-15-16(10-13)22-11-21-15/h2-3,5-8,10H,4,9,11H2,1H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide?
N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 299.33 g/mol, XLogP of 3.00, 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-yl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 674577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).