N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C17H31IN4O — CID 119144021

IUPACN-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)N(C)C1CC1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C17H30N4O.HI/c1-11(20(3)12-4-5-12)8-19-17(18-2)21-9-13-14(10-21)16-7-6-15(13)22-16;/h11-16H,4-10H2,1-3H3,(H,18,19);1H
InChIKeyQHMPHMIZLMGIHV-UHFFFAOYSA-N
MW434.37 g/mol
LogP1.77
Rot. Bonds4

About N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144021) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119144021
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC NameN-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)N(C)C1CC1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C17H30N4O.HI/c1-11(20(3)12-4-5-12)8-19-17(18-2)21-9-13-14(10-21)16-7-6-15(13)22-16;/h11-16H,4-10H2,1-3H3,(H,18,19);1H
InChIKeyQHMPHMIZLMGIHV-UHFFFAOYSA-N
XLogP1.77
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 51.77
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'}, {'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
CID 119144022
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,N'-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144047
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
N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961824
N-(2-bromoprop-2-enyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144980
N-ethyl-N'-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144539
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144065
N-[[1-(2-hydroxyethyl)cyclopentyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119157351
N-(cyclohexylmethyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144806
ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994635
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228600

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of 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) is N-[2-[cyclopropyl(methyl)amino]propyl]-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-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCC(C)N(C)C1CC1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is QHMPHMIZLMGIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-11(20(3)12-4-5-12)8-19-17(18-2)21-9-13-14(10-21)16-7-6-15(13)22-16;/h11-16H,4-10H2,1-3H3,(H,18,19);1H.
What are the key properties of N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).