N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

C21H29N3O3 — CID 119144818

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCC(C)(C)c1ccc2c(c1)OCO2)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C21H29N3O3/c1-21(2,13-4-5-18-19(8-13)26-12-25-18)11-23-20(22-3)24-9-14-15(10-24)17-7-6-16(14)27-17/h4-5,8,14-17H,6-7,9-12H2,1-3H3,(H,22,23)
InChIKeyZQEHEJQSNDAKAD-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.38
Rot. Bonds3

About N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144818) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144818
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCC(C)(C)c1ccc2c(c1)OCO2)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C21H29N3O3/c1-21(2,13-4-5-18-19(8-13)26-12-25-18)11-23-20(22-3)24-9-14-15(10-24)17-7-6-16(14)27-17/h4-5,8,14-17H,6-7,9-12H2,1-3H3,(H,22,23)
InChIKeyZQEHEJQSNDAKAD-UHFFFAOYSA-N
XLogP2.38
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210291
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210290
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741481
ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156866
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313770
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880133
3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine
CID 111159605
2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261413
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934178
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529482
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144818) is N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCC(C)(C)c1ccc2c(c1)OCO2)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is ZQEHEJQSNDAKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,13-4-5-18-19(8-13)26-12-25-18)11-23-20(22-3)24-9-14-15(10-24)17-7-6-16(14)27-17/h4-5,8,14-17H,6-7,9-12H2,1-3H3,(H,22,23).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 371.48 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).