1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide

C16H34IN3O — CID 111546596

IUPAC1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NC1CCCCC1)C(C)C.I
InChIInChI=1S/C16H33N3O.HI/c1-5-20-15(13(2)3)11-12-18-16(17-4)19-14-9-7-6-8-10-14;/h13-15H,5-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyDLYFSPHEDAXPII-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.55
Rot. Bonds7

About 1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide

1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide (PubChem CID 111546596) has the molecular formula C16H34IN3O and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
PubChem CID111546596
Molecular FormulaC16H34IN3O
Molecular Weight411.37 g/mol
Exact Mass411.17
IUPAC Name1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NC1CCCCC1)C(C)C.I
InChIInChI=1S/C16H33N3O.HI/c1-5-20-15(13(2)3)11-12-18-16(17-4)19-14-9-7-6-8-10-14;/h13-15H,5-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyDLYFSPHEDAXPII-UHFFFAOYSA-N
XLogP3.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.55
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

ethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111789927
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111716928
1-(3-ethoxy-4-methylpentyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111717283
1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111718491
1-cyclohexyl-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 110958106
1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717144
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111718679
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111716960
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111717456
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111716954
1-cyclohexyl-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110958480

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide (CID 111546596) is 1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide is CCOC(CCN/C(=N\C)NC1CCCCC1)C(C)C.I.
What is the InChIKey of 1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide?
The InChIKey is DLYFSPHEDAXPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O.HI/c1-5-20-15(13(2)3)11-12-18-16(17-4)19-14-9-7-6-8-10-14;/h13-15H,5-12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide?
1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide has a molecular weight of 411.37 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111546596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).