1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide

C16H28IN3O — CID 111619107

IUPAC1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCC(C)(C)Cc1ccccc1.I
InChIInChI=1S/C16H27N3O.HI/c1-16(2,12-14-8-6-5-7-9-14)13-19-15(17-3)18-10-11-20-4;/h5-9H,10-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyLFPBMYOTJRKBIM-UHFFFAOYSA-N
MW405.32 g/mol
LogP2.68
Rot. Bonds7

About 1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide

1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111619107) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111619107
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCC(C)(C)Cc1ccccc1.I
InChIInChI=1S/C16H27N3O.HI/c1-16(2,12-14-8-6-5-7-9-14)13-19-15(17-3)18-10-11-20-4;/h5-9H,10-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyLFPBMYOTJRKBIM-UHFFFAOYSA-N
XLogP2.68
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111619132
1-(cyclopropylmethyl)-3-(2,2-dimethyl-3-phenylpropyl)-2-methylguanidine;hydroiodide
CID 111619045
1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491715
1-benzyl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110952649
1-cyclopropyl-3-(2,2-dimethyl-3-phenylpropyl)-2-methylguanidine;hydroiodide
CID 111425065
1-(2-methoxyethyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine
CID 110940214
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111619240
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134479
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198733
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111619241
1-(2-methoxyethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 75532528
1-(2-methoxyethyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605777

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (CID 111619107) is 1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCOC)NCC(C)(C)Cc1ccccc1.I.
What is the InChIKey of 1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is LFPBMYOTJRKBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-16(2,12-14-8-6-5-7-9-14)13-19-15(17-3)18-10-11-20-4;/h5-9H,10-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111619107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).