1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide

C17H36IN3O2 — CID 111405548

IUPAC1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCC(C)CC1)NCCCOCCOC.I
InChIInChI=1S/C17H35N3O2.HI/c1-4-18-17(19-10-5-11-22-13-12-21-3)20-14-16-8-6-15(2)7-9-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeySBUWJMLPNYTLPO-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.04
Rot. Bonds10

About 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111405548) has the molecular formula C17H36IN3O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111405548
Molecular FormulaC17H36IN3O2
Molecular Weight441.40 g/mol
Exact Mass441.19
IUPAC Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCC(C)CC1)NCCCOCCOC.I
InChIInChI=1S/C17H35N3O2.HI/c1-4-18-17(19-10-5-11-22-13-12-21-3)20-14-16-8-6-15(2)7-9-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeySBUWJMLPNYTLPO-UHFFFAOYSA-N
XLogP3.04
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405529
2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222685
2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128884
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111404250
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-methylcyclohexyl)methyl]guanidine
CID 111404251
methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111868883
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
CID 111789635
2-(cyclooctylmethyl)-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939822
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110974734
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111405556
N-[2-[[N-ethyl-N'-[(4-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928434
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111693042

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide (CID 111405548) is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCC(C)CC1)NCCCOCCOC.I.
What is the InChIKey of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is SBUWJMLPNYTLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2.HI/c1-4-18-17(19-10-5-11-22-13-12-21-3)20-14-16-8-6-15(2)7-9-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 441.40 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111405548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).