2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide

C17H37IN4 — CID 111256298

IUPAC2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CN(C)C)NC1CCC(C)CC1.I
InChIInChI=1S/C17H36N4.HI/c1-7-18-16(19-12-17(3,4)13-21(5)6)20-15-10-8-14(2)9-11-15;/h14-15H,7-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyPXSATUJSOYTPOW-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.33
Rot. Bonds6

About 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide

2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (PubChem CID 111256298) has the molecular formula C17H37IN4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
PubChem CID111256298
Molecular FormulaC17H37IN4
Molecular Weight424.42 g/mol
Exact Mass424.21
IUPAC Name2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CN(C)C)NC1CCC(C)CC1.I
InChIInChI=1S/C17H36N4.HI/c1-7-18-16(19-12-17(3,4)13-21(5)6)20-15-10-8-14(2)9-11-15;/h14-15H,7-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyPXSATUJSOYTPOW-UHFFFAOYSA-N
XLogP3.33
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclohexyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
CID 110958151
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111257086
1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
CID 110986460
1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide
CID 111149385
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111257032
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111257033
2-(2-tert-butylsulfonylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111829637
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256328
N-[2-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 111256916
2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256762
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 109401890
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611158

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (CID 111256298) is 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)CN(C)C)NC1CCC(C)CC1.I.
What is the InChIKey of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The InChIKey is PXSATUJSOYTPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4.HI/c1-7-18-16(19-12-17(3,4)13-21(5)6)20-15-10-8-14(2)9-11-15;/h14-15H,7-13H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide has a molecular weight of 424.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111256298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).