N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propylisoindoline-4-carboxamide

C20H20N2O4 — CID 3237226

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propyl-1H-isoindole-4-carboxamide
SMILESCCCN1CC2=C(C1=O)C(=CC=C2)C(=O)NCC3=CC4=C(C=C3)OCO4
InChIInChI=1S/C20H20N2O4/c1-2-8-22-11-14-4-3-5-15(18(14)20(22)24)19(23)21-10-13-6-7-16-17(9-13)26-12-25-16/h3-7,9H,2,8,10-12H2,1H3,(H,21,23)
InChIKeyMYAPBPMHUFNXOP-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.40
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propylisoindoline-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propylisoindoline-4-carboxamide (PubChem CID 3237226) has the molecular formula C20H20N2O4 and a molecular weight of 352.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propyl-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propylisoindoline-4-carboxamide
PubChem CID3237226
Molecular FormulaC20H20N2O4
Molecular Weight352.40 g/mol
Exact Mass352.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propyl-1H-isoindole-4-carboxamide
SMILESCCCN1CC2=C(C1=O)C(=CC=C2)C(=O)NCC3=CC4=C(C=C3)OCO4
InChIInChI=1S/C20H20N2O4/c1-2-8-22-11-14-4-3-5-15(18(14)20(22)24)19(23)21-10-13-6-7-16-17(9-13)26-12-25-16/h3-7,9H,2,8,10-12H2,1H3,(H,21,23)
InChIKeyMYAPBPMHUFNXOP-UHFFFAOYSA-N
XLogP2.40
TPSA67.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity540

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Protopine
CID 4970
5,7,8,15-Tetrahydro-6-methylbis(1,3)benzodioxolo(5,6-c:5',6'-g)azecin-14(6H)-one
CID 185559
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
Cdc-801
CID 9844338
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
5-(2-Methoxyphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 4988615
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
7H-1,3-Benzodioxolo[4,5-f]isoindole-7,9(8H)-dione, 10-(3,4-dimethoxyphenyl)-
CID 5273785
9H-1,3-Benzodioxolo[4,5-f]isoindol-9-one, 10-(1,3-benzodioxol-5-yl)-7,8-dihydro-8-methyl-
CID 5273791
Helioxanthin derivative 5-4-2
CID 5273792
7H-1,3-Benzodioxolo[4,5-f]isoindol-7-one, 10-(1,3-benzodioxol-5-yl)-8,9-dihydro-8-methyl-
CID 5273793

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propylisoindoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propylisoindoline-4-carboxamide (CID 3237226) is N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propyl-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propylisoindoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propylisoindoline-4-carboxamide is CCCN1CC2=C(C1=O)C(=CC=C2)C(=O)NCC3=CC4=C(C=C3)OCO4.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propylisoindoline-4-carboxamide?
The InChIKey is MYAPBPMHUFNXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-8-22-11-14-4-3-5-15(18(14)20(22)24)19(23)21-10-13-6-7-16-17(9-13)26-12-25-16/h3-7,9H,2,8,10-12H2,1H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propylisoindoline-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propylisoindoline-4-carboxamide has a molecular weight of 352.40 g/mol, XLogP of 2.40, 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-ylmethyl)-3-oxo-2-propylisoindoline-4-carboxamide is sourced from PubChem (CID 3237226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).