1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine

C17H37N3O3 — CID 111715051

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCOCCOC
InChIInChI=1S/C17H37N3O3/c1-5-18-17(19-8-6-10-23-12-11-22-4)20-14-16(7-9-21)13-15(2)3/h15-16,21H,5-14H2,1-4H3,(H2,18,19,20)
InChIKeyJPHOITKKCMWZDO-UHFFFAOYSA-N
MW331.50 g/mol
LogP1.64
Rot. Bonds14

About 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine (PubChem CID 111715051) has the molecular formula C17H37N3O3 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
PubChem CID111715051
Molecular FormulaC17H37N3O3
Molecular Weight331.50 g/mol
Exact Mass331.28
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCOCCOC
InChIInChI=1S/C17H37N3O3/c1-5-18-17(19-8-6-10-23-12-11-22-4)20-14-16(7-9-21)13-15(2)3/h15-16,21H,5-14H2,1-4H3,(H2,18,19,20)
InChIKeyJPHOITKKCMWZDO-UHFFFAOYSA-N
XLogP1.64
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 51.64
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-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111715050
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methoxyethyl)guanidine
CID 111544953
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
methyl 5-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111715794
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111715057
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111714875
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111715245
ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111714663
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111712426
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180121
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714935

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine (CID 111715051) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine is CCN/C(=N\CC(CCO)CC(C)C)NCCCOCCOC.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine?
The InChIKey is JPHOITKKCMWZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O3/c1-5-18-17(19-8-6-10-23-12-11-22-4)20-14-16(7-9-21)13-15(2)3/h15-16,21H,5-14H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine has a molecular weight of 331.50 g/mol, XLogP of 1.64, 14 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-(2-methoxyethoxy)propyl]guanidine is sourced from PubChem (CID 111715051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).