N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C18H33N3O2 — CID 109442809

IUPACN'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCCCOC1CCOCC1)N1CC2CCCCC2C1
InChIInChI=1S/C18H33N3O2/c1-19-18(21-13-15-5-2-3-6-16(15)14-21)20-9-4-10-23-17-7-11-22-12-8-17/h15-17H,2-14H2,1H3,(H,19,20)
InChIKeyQNPRXABYIVLVNR-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.27
Rot. Bonds5

About N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109442809) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109442809
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC NameN'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCCCOC1CCOCC1)N1CC2CCCCC2C1
InChIInChI=1S/C18H33N3O2/c1-19-18(21-13-15-5-2-3-6-16(15)14-21)20-9-4-10-23-17-7-11-22-12-8-17/h15-17H,2-14H2,1H3,(H,19,20)
InChIKeyQNPRXABYIVLVNR-UHFFFAOYSA-N
XLogP2.27
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111771266
N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442926
N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443516
2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine
CID 111667444
N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442815
1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667745
N-(3-cyclopentyloxypropyl)-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732386
N'-methyl-N-(3-methylsulfonylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442064
N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484677
1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667718
methyl 1-[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254878
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667466

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109442809) is N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is C/N=C(\NCCCOC1CCOCC1)N1CC2CCCCC2C1.
What is the InChIKey of N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is QNPRXABYIVLVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-19-18(21-13-15-5-2-3-6-16(15)14-21)20-9-4-10-23-17-7-11-22-12-8-17/h15-17H,2-14H2,1H3,(H,19,20).
What are the key properties of N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 323.48 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109442809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).