N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C18H29IN4OS — CID 119144087

IUPACN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1ccsc1)N(C)C)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C18H28N4OS.HI/c1-19-18(20-8-15(21(2)3)12-6-7-24-11-12)22-9-13-14(10-22)17-5-4-16(13)23-17;/h6-7,11,13-17H,4-5,8-10H2,1-3H3,(H,19,20);1H
InChIKeyGVIDZGDPMUPLDT-UHFFFAOYSA-N
MW476.43 g/mol
LogP2.65
Rot. Bonds4

About N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144087) has the molecular formula C18H29IN4OS and a molecular weight of 476.43 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119144087
Molecular FormulaC18H29IN4OS
Molecular Weight476.43 g/mol
Exact Mass476.11
IUPAC NameN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1ccsc1)N(C)C)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C18H28N4OS.HI/c1-19-18(20-8-15(21(2)3)12-6-7-24-11-12)22-9-13-14(10-22)17-5-4-16(13)23-17;/h6-7,11,13-17H,4-5,8-10H2,1-3H3,(H,19,20);1H
InChIKeyGVIDZGDPMUPLDT-UHFFFAOYSA-N
XLogP2.65
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 52.65
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144021
N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145118
N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144022
N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144956
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723708
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145066
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144024
N,N'-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144047
ethyl 1-[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157021
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443260
1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 124728838
1-(1-acetylpiperidin-4-yl)-3-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 95161217

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144087) is N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCC(c1ccsc1)N(C)C)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is GVIDZGDPMUPLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS.HI/c1-19-18(20-8-15(21(2)3)12-6-7-24-11-12)22-9-13-14(10-22)17-5-4-16(13)23-17;/h6-7,11,13-17H,4-5,8-10H2,1-3H3,(H,19,20);1H.
What are the key properties of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 476.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).