2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C16H29IN4O — CID 111074176

IUPAC2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC(c1ccc(C)cc1)N(C)C.I
InChIInChI=1S/C16H28N4O.HI/c1-12-6-8-14(9-7-12)15(20(3)4)10-18-16(17)19-13(2)11-21-5;/h6-9,13,15H,10-11H2,1-5H3,(H3,17,18,19);1H
InChIKeyWLLDQKOBFZOZAK-UHFFFAOYSA-N
MW420.34 g/mol
LogP2.15
Rot. Bonds7

About 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111074176) has the molecular formula C16H29IN4O and a molecular weight of 420.34 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111074176
Molecular FormulaC16H29IN4O
Molecular Weight420.34 g/mol
Exact Mass420.14
IUPAC Name2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC(c1ccc(C)cc1)N(C)C.I
InChIInChI=1S/C16H28N4O.HI/c1-12-6-8-14(9-7-12)15(20(3)4)10-18-16(17)19-13(2)11-21-5;/h6-9,13,15H,10-11H2,1-5H3,(H3,17,18,19);1H
InChIKeyWLLDQKOBFZOZAK-UHFFFAOYSA-N
XLogP2.15
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
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

1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111085998
1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074122
2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111078422
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111073312
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110916519
1-cyclohexyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074110
2-[2-(dimethylamino)-2-phenylethyl]-1-propan-2-ylguanidine
CID 111026200
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074128
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236169
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111037548
2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111818651
1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111813905

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111074176) is 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CC(c1ccc(C)cc1)N(C)C.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is WLLDQKOBFZOZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O.HI/c1-12-6-8-14(9-7-12)15(20(3)4)10-18-16(17)19-13(2)11-21-5;/h6-9,13,15H,10-11H2,1-5H3,(H3,17,18,19);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 420.34 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111074176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).