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

C19H41IN4O — CID 111715309

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCN1CCCC(C)C1.I
InChIInChI=1S/C19H40N4O.HI/c1-5-20-19(22-14-18(8-12-24)13-16(2)3)21-9-11-23-10-6-7-17(4)15-23;/h16-18,24H,5-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyKOHHFWMRJMJUCA-UHFFFAOYSA-N
MW468.47 g/mol
LogP2.94
Rot. Bonds10

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

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111715309) has the molecular formula C19H41IN4O and a molecular weight of 468.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111715309
Molecular FormulaC19H41IN4O
Molecular Weight468.47 g/mol
Exact Mass468.23
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCN1CCCC(C)C1.I
InChIInChI=1S/C19H40N4O.HI/c1-5-20-19(22-14-18(8-12-24)13-16(2)3)21-9-11-23-10-6-7-17(4)15-23;/h16-18,24H,5-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyKOHHFWMRJMJUCA-UHFFFAOYSA-N
XLogP2.94
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.94
H-Bond Donors ≤ 53
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

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111714873
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715718
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715131
2-(cyclopropylmethyl)-1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111869894
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111715628
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110943565
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188128
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111713378
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111714646
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111715690

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (CID 111715309) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)NCCN1CCCC(C)C1.I.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is KOHHFWMRJMJUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O.HI/c1-5-20-19(22-14-18(8-12-24)13-16(2)3)21-9-11-23-10-6-7-17(4)15-23;/h16-18,24H,5-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 468.47 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111715309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).