2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H32IN3O3 — CID 111948668

IUPAC2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1c(OC)cc(OC)cc1OC)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C22H31N3O3.HI/c1-22(2,16-10-8-7-9-11-16)15-25-21(23-3)24-14-18-19(27-5)12-17(26-4)13-20(18)28-6;/h7-13H,14-15H2,1-6H3,(H2,23,24,25);1H
InChIKeyOAYBDHFYIVLNOJ-UHFFFAOYSA-N
MW513.42 g/mol
LogP3.97
Rot. Bonds8

About 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111948668) has the molecular formula C22H32IN3O3 and a molecular weight of 513.42 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111948668
Molecular FormulaC22H32IN3O3
Molecular Weight513.42 g/mol
Exact Mass513.15
IUPAC Name2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1c(OC)cc(OC)cc1OC)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C22H31N3O3.HI/c1-22(2,16-10-8-7-9-11-16)15-25-21(23-3)24-14-18-19(27-5)12-17(26-4)13-20(18)28-6;/h7-13H,14-15H2,1-6H3,(H2,23,24,25);1H
InChIKeyOAYBDHFYIVLNOJ-UHFFFAOYSA-N
XLogP3.97
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111202606
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948122
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948093
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111321333
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111200862
1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111176271
2-methyl-1-(pyridin-2-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110970855
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948224
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111881735
2-methyl-1-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110982768
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948242

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111948668) is 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1c(OC)cc(OC)cc1OC)NCC(C)(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is OAYBDHFYIVLNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.HI/c1-22(2,16-10-8-7-9-11-16)15-25-21(23-3)24-14-18-19(27-5)12-17(26-4)13-20(18)28-6;/h7-13H,14-15H2,1-6H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111948668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).