N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

C18H32N4O2 — CID 119144032

IUPACN-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCC1CCCN1CCOC)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C18H32N4O2/c1-19-18(20-10-13-4-3-7-21(13)8-9-23-2)22-11-14-15(12-22)17-6-5-16(14)24-17/h13-17H,3-12H2,1-2H3,(H,19,20)
InChIKeyACNFNDXKNRJXKJ-UHFFFAOYSA-N
MW336.48 g/mol
LogP0.78
Rot. Bonds5

About N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144032) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144032
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC NameN-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCC1CCCN1CCOC)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C18H32N4O2/c1-19-18(20-10-13-4-3-7-21(13)8-9-23-2)22-11-14-15(12-22)17-6-5-16(14)24-17/h13-17H,3-12H2,1-2H3,(H,19,20)
InChIKeyACNFNDXKNRJXKJ-UHFFFAOYSA-N
XLogP0.78
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.78
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'}

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Related Compounds

N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144873
N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144874
N'-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144984
N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145203
N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145204
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
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
(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
2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 99854967
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
N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144022

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144032) is N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCC1CCCN1CCOC)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is ACNFNDXKNRJXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-19-18(20-10-13-4-3-7-21(13)8-9-23-2)22-11-14-15(12-22)17-6-5-16(14)24-17/h13-17H,3-12H2,1-2H3,(H,19,20).
What are the key properties of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 336.48 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).