N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide

C18H14N2O5 — CID 887467

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
SMILESCN1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O
InChIInChI=1S/C18H14N2O5/c1-20-17(22)12-4-3-11(7-13(12)18(20)23)16(21)19-8-10-2-5-14-15(6-10)25-9-24-14/h2-7H,8-9H2,1H3,(H,19,21)
InChIKeyJHRIJYSSRBMJSA-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.57
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 887467) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID887467
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
SMILESCN1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O
InChIInChI=1S/C18H14N2O5/c1-20-17(22)12-4-3-11(7-13(12)18(20)23)16(21)19-8-10-2-5-14-15(6-10)25-9-24-14/h2-7H,8-9H2,1H3,(H,19,21)
InChIKeyJHRIJYSSRBMJSA-UHFFFAOYSA-N
XLogP1.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
7,8-Dimethoxy-5-methyl-1H-benzo[e]isoindole-1,3(2H)-dione
CID 44252656
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
(4-Benzo[1,3]dioxol-5-ylmethylpiperazin-1-yl)(m-tolyl)methanone
CID 709823
2-(1,3-Benzodioxol-5-ylmethyl)isoindole-1,3-dione
CID 714424
N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 2306549
N-(2-(3,4-Dimethoxyphenyl)ethyl)phthalimide
CID 3996345
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide
CID 789880
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzamide
CID 790127
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(3,5-dimethyl-phenyl)-methanone
CID 1089296
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 2221614
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2435622

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide (CID 887467) is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide is CN1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is JHRIJYSSRBMJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-20-17(22)12-4-3-11(7-13(12)18(20)23)16(21)19-8-10-2-5-14-15(6-10)25-9-24-14/h2-7H,8-9H2,1H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 338.32 g/mol, XLogP of 1.57, 3 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-ylmethyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 887467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).