4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide

C19H17NO6 — CID 58348844

IUPAC4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO6/c21-14(4-1-12-2-5-15-17(7-12)25-10-23-15)19(22)20-9-13-3-6-16-18(8-13)26-11-24-16/h2-3,5-8H,1,4,9-11H2,(H,20,22)
InChIKeyRAOIYSAMDCKPBI-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.96
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide

4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide (PubChem CID 58348844) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide
PubChem CID58348844
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO6/c21-14(4-1-12-2-5-15-17(7-12)25-10-23-15)19(22)20-9-13-3-6-16-18(8-13)26-11-24-16/h2-3,5-8H,1,4,9-11H2,(H,20,22)
InChIKeyRAOIYSAMDCKPBI-UHFFFAOYSA-N
XLogP1.96
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502994
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-sulfamoylphenyl)propanamide
CID 24539703
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide
CID 166184902
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
CID 55833674

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide (CID 58348844) is 4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide is O=C(CCc1ccc2c(c1)OCO2)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide?
The InChIKey is RAOIYSAMDCKPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c21-14(4-1-12-2-5-15-17(7-12)25-10-23-15)19(22)20-9-13-3-6-16-18(8-13)26-11-24-16/h2-3,5-8H,1,4,9-11H2,(H,20,22).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide?
4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide has a molecular weight of 355.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide is sourced from PubChem (CID 58348844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).