2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C15H33IN4O — CID 111077192

IUPAC2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC1(N(C)C)CCCC(C)C1.I
InChIInChI=1S/C15H32N4O.HI/c1-12-7-6-8-15(9-12,19(3)4)11-17-14(16)18-13(2)10-20-5;/h12-13H,6-11H2,1-5H3,(H3,16,17,18);1H
InChIKeyPNCGAWLIEWEHSQ-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.05
Rot. Bonds6

About 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111077192) has the molecular formula C15H33IN4O and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111077192
Molecular FormulaC15H33IN4O
Molecular Weight412.36 g/mol
Exact Mass412.17
IUPAC Name2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC1(N(C)C)CCCC(C)C1.I
InChIInChI=1S/C15H32N4O.HI/c1-12-7-6-8-15(9-12,19(3)4)11-17-14(16)18-13(2)10-20-5;/h12-13H,6-11H2,1-5H3,(H3,16,17,18);1H
InChIKeyPNCGAWLIEWEHSQ-UHFFFAOYSA-N
XLogP2.05
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.05
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

2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110927467
1-tert-butyl-2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]guanidine
CID 62361793
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]guanidine
CID 62358998
1-carbamimidoyl-2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]guanidine
CID 176546913
ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111077169
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111073312
1-(1-methoxypropan-2-yl)-2-(5-oxaspiro[3.5]nonan-8-ylmethyl)guanidine
CID 122097515
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111077161
2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine
CID 111075413
1-(1-methoxypropan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041892
2-(3-cyclopentylpropyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111062793
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-propylguanidine
CID 111228683

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111077192) is 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CC1(N(C)C)CCCC(C)C1.I.
What is the InChIKey of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is PNCGAWLIEWEHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O.HI/c1-12-7-6-8-15(9-12,19(3)4)11-17-14(16)18-13(2)10-20-5;/h12-13H,6-11H2,1-5H3,(H3,16,17,18);1H.
What are the key properties of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 412.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111077192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).