N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C19H37IN4 — CID 109443536

IUPACN'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCCCC1)N1CC2CCCCC2C1.I
InChIInChI=1S/C19H36N4.HI/c1-16(13-22-10-6-3-7-11-22)12-21-19(20-2)23-14-17-8-4-5-9-18(17)15-23;/h16-18H,3-15H2,1-2H3,(H,20,21);1H
InChIKeyYDSZBHWAWDBNCF-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.42
Rot. Bonds4

About N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443536) has the molecular formula C19H37IN4 and a molecular weight of 448.44 g/mol. Its IUPAC name is N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109443536
Molecular FormulaC19H37IN4
Molecular Weight448.44 g/mol
Exact Mass448.21
IUPAC NameN'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCCCC1)N1CC2CCCCC2C1.I
InChIInChI=1S/C19H36N4.HI/c1-16(13-22-10-6-3-7-11-22)12-21-19(20-2)23-14-17-8-4-5-9-18(17)15-23;/h16-18H,3-15H2,1-2H3,(H,20,21);1H
InChIKeyYDSZBHWAWDBNCF-UHFFFAOYSA-N
XLogP3.42
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.42
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-ethyl-N'-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444302
methyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253809
ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995022
1-cyclohexyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 110959056
N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378933
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 75418876
N',2,2,3,3-pentamethyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)azetidine-1-carboximidamide;hydroiodide
CID 109454195
N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-phenoxypiperidine-1-carboximidamide
CID 109427395
N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442926
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442474
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125471
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442968

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443536) is N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCC(C)CN1CCCCC1)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is YDSZBHWAWDBNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4.HI/c1-16(13-22-10-6-3-7-11-22)12-21-19(20-2)23-14-17-8-4-5-9-18(17)15-23;/h16-18H,3-15H2,1-2H3,(H,20,21);1H.
What are the key properties of N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 448.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).