N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

C20H36N4O — CID 119144724

IUPACN-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\CC(C)N1CCCCC1C)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C20H36N4O/c1-4-21-20(22-11-15(3)24-10-6-5-7-14(24)2)23-12-16-17(13-23)19-9-8-18(16)25-19/h14-19H,4-13H2,1-3H3,(H,21,22)
InChIKeyGRKDWQPOAKMRAI-UHFFFAOYSA-N
MW348.54 g/mol
LogP2.32
Rot. Bonds4

About N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144724) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144724
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC NameN-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\CC(C)N1CCCCC1C)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C20H36N4O/c1-4-21-20(22-11-15(3)24-10-6-5-7-14(24)2)23-12-16-17(13-23)19-9-8-18(16)25-19/h14-19H,4-13H2,1-3H3,(H,21,22)
InChIKeyGRKDWQPOAKMRAI-UHFFFAOYSA-N
XLogP2.32
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144539
N-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144365
N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143857
N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130648
1-ethyl-2-[2-(2-methylpiperidin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125898
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111189500
1-ethyl-2-[2-(2-methylpiperidin-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138631
N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144699
N'-(2-bromoprop-2-enyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144552
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119152753
N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144874
N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144133

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144724) is N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is CCN/C(=N\CC(C)N1CCCCC1C)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is GRKDWQPOAKMRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-4-21-20(22-11-15(3)24-10-6-5-7-14(24)2)23-12-16-17(13-23)19-9-8-18(16)25-19/h14-19H,4-13H2,1-3H3,(H,21,22).
What are the key properties of N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 348.54 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).