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

C18H34IN5O — CID 119144053

IUPACN'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)N1CCN(C)CC1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C18H33N5O.HI/c1-13(22-8-6-21(3)7-9-22)10-20-18(19-2)23-11-14-15(12-23)17-5-4-16(14)24-17;/h13-17H,4-12H2,1-3H3,(H,19,20);1H
InChIKeyNEAFSVZVWQZLJE-UHFFFAOYSA-N
MW463.41 g/mol
LogP0.92
Rot. Bonds3

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

N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144053) has the molecular formula C18H34IN5O and a molecular weight of 463.41 g/mol. Its IUPAC name is N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119144053
Molecular FormulaC18H34IN5O
Molecular Weight463.41 g/mol
Exact Mass463.18
IUPAC NameN'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)N1CCN(C)CC1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C18H33N5O.HI/c1-13(22-8-6-21(3)7-9-22)10-20-18(19-2)23-11-14-15(12-23)17-5-4-16(14)24-17;/h13-17H,4-12H2,1-3H3,(H,19,20);1H
InChIKeyNEAFSVZVWQZLJE-UHFFFAOYSA-N
XLogP0.92
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 50.92
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'-methyl-N-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119152970
N-ethyl-N'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119152972
N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119155296
N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119155297
N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide
CID 75425762
N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide
CID 75425763
1-Ethyl-3-[1-(2-methoxyethyl)piperidin-3-yl]-2-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)guanidine;hydroiodide
CID 75425792
1-Ethyl-3-[1-(2-methoxyethyl)piperidin-3-yl]-2-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)guanidine
CID 75425793
2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 86791749
2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 86791750
1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine
CID 98849261
(3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide
CID 98873324

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144053) is N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCC(C)N1CCN(C)CC1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is NEAFSVZVWQZLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O.HI/c1-13(22-8-6-21(3)7-9-22)10-20-18(19-2)23-11-14-15(12-23)17-5-4-16(14)24-17;/h13-17H,4-12H2,1-3H3,(H,19,20);1H.
What are the key properties of N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 463.41 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).