N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C18H35IN4 — CID 109444232

IUPACN'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN1CCCCC1C)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H34N4.HI/c1-15-7-5-6-11-21(15)12-10-20-18(19-2)22-13-16-8-3-4-9-17(16)14-22;/h15-17H,3-14H2,1-2H3,(H,19,20);1H
InChIKeyWKWOVLVTDWZHKO-UHFFFAOYSA-N
MW434.41 g/mol
LogP3.18
Rot. Bonds3

About N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109444232) has the molecular formula C18H35IN4 and a molecular weight of 434.41 g/mol. Its IUPAC name is N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109444232
Molecular FormulaC18H35IN4
Molecular Weight434.41 g/mol
Exact Mass434.19
IUPAC NameN'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN1CCCCC1C)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H34N4.HI/c1-15-7-5-6-11-21(15)12-10-20-18(19-2)22-13-16-8-3-4-9-17(16)14-22;/h15-17H,3-14H2,1-2H3,(H,19,20);1H
InChIKeyWKWOVLVTDWZHKO-UHFFFAOYSA-N
XLogP3.18
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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',4-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111211464
N',3,3-trimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111739769
2-ethyl-N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487101
N',3,3-trimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111739770
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442968
N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733469
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444180
N',2,2-trimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]thiomorpholine-4-carboximidamide
CID 109489855
1-cyclohexyl-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110957289
3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735096
N',3,3-trimethyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111738065
N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442926

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109444232) is N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCCN1CCCCC1C)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is WKWOVLVTDWZHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4.HI/c1-15-7-5-6-11-21(15)12-10-20-18(19-2)22-13-16-8-3-4-9-17(16)14-22;/h15-17H,3-14H2,1-2H3,(H,19,20);1H.
What are the key properties of N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 434.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109444232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).