N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C19H29N3O — CID 109443325

IUPACN-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCc1cccc(COC)c1)N1CC2CCCCC2C1
InChIInChI=1S/C19H29N3O/c1-20-19(22-12-17-8-3-4-9-18(17)13-22)21-11-15-6-5-7-16(10-15)14-23-2/h5-7,10,17-18H,3-4,8-9,11-14H2,1-2H3,(H,20,21)
InChIKeySNRUOJRJZLCPQZ-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.03
Rot. Bonds4

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

N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109443325) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109443325
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC NameN-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCc1cccc(COC)c1)N1CC2CCCCC2C1
InChIInChI=1S/C19H29N3O/c1-20-19(22-12-17-8-3-4-9-18(17)13-22)21-11-15-6-5-7-16(10-15)14-23-2/h5-7,10,17-18H,3-4,8-9,11-14H2,1-2H3,(H,20,21)
InChIKeySNRUOJRJZLCPQZ-UHFFFAOYSA-N
XLogP3.03
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.03
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'}

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Related Compounds

N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443516
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441610
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441566
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441768
3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109441728
N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441673
N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109442040
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442988
N-[(6-methoxy-2-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441741
N-[[3-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453396
4-(2-fluorophenyl)-N-[[3-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111148823
N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480848

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109443325) is N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is C/N=C(\NCc1cccc(COC)c1)N1CC2CCCCC2C1.
What is the InChIKey of N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is SNRUOJRJZLCPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-20-19(22-12-17-8-3-4-9-18(17)13-22)21-11-15-6-5-7-16(10-15)14-23-2/h5-7,10,17-18H,3-4,8-9,11-14H2,1-2H3,(H,20,21).
What are the key properties of N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 315.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109443325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).