1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine

C17H33N5O — CID 111714455

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCn1cccn1
InChIInChI=1S/C17H33N5O/c1-4-18-17(19-8-5-10-22-11-6-9-21-22)20-14-16(7-12-23)13-15(2)3/h6,9,11,15-16,23H,4-5,7-8,10,12-14H2,1-3H3,(H2,18,19,20)
InChIKeyAEAOLRBLHWVOMA-UHFFFAOYSA-N
MW323.49 g/mol
LogP1.87
Rot. Bonds11

About 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111714455) has the molecular formula C17H33N5O and a molecular weight of 323.49 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111714455
Molecular FormulaC17H33N5O
Molecular Weight323.49 g/mol
Exact Mass323.27
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCn1cccn1
InChIInChI=1S/C17H33N5O/c1-4-18-17(19-8-5-10-22-11-6-9-21-22)20-14-16(7-12-23)13-15(2)3/h6,9,11,15-16,23H,4-5,7-8,10,12-14H2,1-3H3,(H2,18,19,20)
InChIKeyAEAOLRBLHWVOMA-UHFFFAOYSA-N
XLogP1.87
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111715690
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111711882
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111714873
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111715245
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715131
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methoxyethyl)guanidine
CID 111544953
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111401381
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714722
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111680787
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111715051

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111714455) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\CC(CCO)CC(C)C)NCCCn1cccn1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is AEAOLRBLHWVOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O/c1-4-18-17(19-8-5-10-22-11-6-9-21-22)20-14-16(7-12-23)13-15(2)3/h6,9,11,15-16,23H,4-5,7-8,10,12-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 323.49 g/mol, XLogP of 1.87, 11 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-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111714455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).