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

C21H29IN4O — CID 109443816

IUPACN'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ncc(-c2ccc(C)cc2)o1)N1CC2CCCCC2C1.I
InChIInChI=1S/C21H28N4O.HI/c1-15-7-9-16(10-8-15)19-11-23-20(26-19)12-24-21(22-2)25-13-17-5-3-4-6-18(17)14-25;/h7-11,17-18H,3-6,12-14H2,1-2H3,(H,22,24);1H
InChIKeyHHHVTPQYLGFSRC-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.47
Rot. Bonds3

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

N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443816) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109443816
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC NameN'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ncc(-c2ccc(C)cc2)o1)N1CC2CCCCC2C1.I
InChIInChI=1S/C21H28N4O.HI/c1-15-7-9-16(10-8-15)19-11-23-20(26-19)12-24-21(22-2)25-13-17-5-3-4-6-18(17)14-25;/h7-11,17-18H,3-6,12-14H2,1-2H3,(H,22,24);1H
InChIKeyHHHVTPQYLGFSRC-UHFFFAOYSA-N
XLogP4.47
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441581
ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111799687
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441593
ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111799688
N'-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442138
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474678
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111799457
N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442062
N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443627
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441716
1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
CID 111548113
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
CID 111799562

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443816) is N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCc1ncc(-c2ccc(C)cc2)o1)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is HHHVTPQYLGFSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-15-7-9-16(10-8-15)19-11-23-20(26-19)12-24-21(22-2)25-13-17-5-3-4-6-18(17)14-25;/h7-11,17-18H,3-6,12-14H2,1-2H3,(H,22,24);1H.
What are the key properties of N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).