1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

C17H36IN3O — CID 111546712

IUPAC1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NC1CCCCC1.I
InChIInChI=1S/C17H35N3O.HI/c1-4-18-17(20-16-8-6-5-7-9-16)19-13-15(10-11-21)12-14(2)3;/h14-16,21H,4-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyWQFZJFIKQHNVQH-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.54
Rot. Bonds8

About 1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (PubChem CID 111546712) has the molecular formula C17H36IN3O and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
PubChem CID111546712
Molecular FormulaC17H36IN3O
Molecular Weight425.40 g/mol
Exact Mass425.19
IUPAC Name1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NC1CCCCC1.I
InChIInChI=1S/C17H35N3O.HI/c1-4-18-17(20-16-8-6-5-7-9-16)19-13-15(10-11-21)12-14(2)3;/h14-16,21H,4-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyWQFZJFIKQHNVQH-UHFFFAOYSA-N
XLogP3.54
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.54
H-Bond Donors ≤ 53
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-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(4-methylcyclohexyl)guanidine
CID 111789890
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111789911
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111789922
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111715294
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715828
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111789913
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
1-cyclopropyl-3-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 110989396
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111789914
N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443974
N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443975

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (CID 111546712) is 1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The InChIKey is WQFZJFIKQHNVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O.HI/c1-4-18-17(20-16-8-6-5-7-9-16)19-13-15(10-11-21)12-14(2)3;/h14-16,21H,4-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide has a molecular weight of 425.40 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is sourced from PubChem (CID 111546712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).