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

C16H32IN5O — CID 111715690

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCn1cccn1.I
InChIInChI=1S/C16H31N5O.HI/c1-4-17-16(18-8-10-21-9-5-7-20-21)19-13-15(6-11-22)12-14(2)3;/h5,7,9,14-15,22H,4,6,8,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyPQWVBJDOJIVCDD-UHFFFAOYSA-N
MW437.37 g/mol
LogP2.10
Rot. Bonds10

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

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111715690) has the molecular formula C16H32IN5O and a molecular weight of 437.37 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID111715690
Molecular FormulaC16H32IN5O
Molecular Weight437.37 g/mol
Exact Mass437.17
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCn1cccn1.I
InChIInChI=1S/C16H31N5O.HI/c1-4-17-16(18-8-10-21-9-5-7-20-21)19-13-15(6-11-22)12-14(2)3;/h5,7,9,14-15,22H,4,6,8,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyPQWVBJDOJIVCDD-UHFFFAOYSA-N
XLogP2.10
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-pyrazol-1-ylpropyl)guanidine
CID 111714455
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111711882
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111715245
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111714508
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715718
1-ethyl-3-(3-methylbutyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110979182
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methoxyethyl)guanidine
CID 111544953
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714935
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111715309
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111715203

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 111715690) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)NCCn1cccn1.I.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is PQWVBJDOJIVCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O.HI/c1-4-17-16(18-8-10-21-9-5-7-20-21)19-13-15(6-11-22)12-14(2)3;/h5,7,9,14-15,22H,4,6,8,10-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 437.37 g/mol, XLogP of 2.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111715690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).