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

C22H35N3O2 — CID 109443819

IUPACN-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCC(C)(C)c1ccc(OC)c(OC)c1)N1CC2CCCCC2C1
InChIInChI=1S/C22H35N3O2/c1-22(2,18-10-11-19(26-4)20(12-18)27-5)15-24-21(23-3)25-13-16-8-6-7-9-17(16)14-25/h10-12,16-17H,6-9,13-15H2,1-5H3,(H,23,24)
InChIKeyAOJBBUNHSFOMCN-UHFFFAOYSA-N
MW373.54 g/mol
LogP3.68
Rot. Bonds5

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

N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109443819) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109443819
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCC(C)(C)c1ccc(OC)c(OC)c1)N1CC2CCCCC2C1
InChIInChI=1S/C22H35N3O2/c1-22(2,18-10-11-19(26-4)20(12-18)27-5)15-24-21(23-3)25-13-16-8-6-7-9-17(16)14-25/h10-12,16-17H,6-9,13-15H2,1-5H3,(H,23,24)
InChIKeyAOJBBUNHSFOMCN-UHFFFAOYSA-N
XLogP3.68
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.68
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'}

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442988
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 111105582
N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441673
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]cyclopropanamine
CID 62595328
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834498
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443748
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111839143
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111835068
1-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]cyclohexane-1-carboxamide
CID 119320138
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111805178
1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111836809
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442975

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109443819) is N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is C/N=C(\NCC(C)(C)c1ccc(OC)c(OC)c1)N1CC2CCCCC2C1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is AOJBBUNHSFOMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-22(2,18-10-11-19(26-4)20(12-18)27-5)15-24-21(23-3)25-13-16-8-6-7-9-17(16)14-25/h10-12,16-17H,6-9,13-15H2,1-5H3,(H,23,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 373.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109443819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).