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

C17H17NO4 — CID 2572085

IUPACN-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OCCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO4/c1-12-2-5-14(6-3-12)20-9-8-17(19)18-13-4-7-15-16(10-13)22-11-21-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyKGGGKRNMQPWOSL-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.13
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide (PubChem CID 2572085) 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-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide
PubChem CID2572085
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OCCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO4/c1-12-2-5-14(6-3-12)20-9-8-17(19)18-13-4-7-15-16(10-13)22-11-21-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyKGGGKRNMQPWOSL-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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-methylphenoxy)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide (CID 2572085) is N-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide is Cc1ccc(OCCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide?
The InChIKey is KGGGKRNMQPWOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-12-2-5-14(6-3-12)20-9-8-17(19)18-13-4-7-15-16(10-13)22-11-21-15/h2-7,10H,8-9,11H2,1H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide?
N-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide has a molecular weight of 299.33 g/mol, XLogP of 3.13, 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-methylphenoxy)propanamide is sourced from PubChem (CID 2572085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).