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

C20H42N4O — CID 111714873

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCN1CCC(C)CC1
InChIInChI=1S/C20H42N4O/c1-5-21-20(23-16-19(9-14-25)15-17(2)3)22-10-6-11-24-12-7-18(4)8-13-24/h17-19,25H,5-16H2,1-4H3,(H2,21,22,23)
InChIKeyGRLZMYFJFMOSMZ-UHFFFAOYSA-N
MW354.58 g/mol
LogP2.71
Rot. Bonds11

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

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111714873) has the molecular formula C20H42N4O and a molecular weight of 354.58 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111714873
Molecular FormulaC20H42N4O
Molecular Weight354.58 g/mol
Exact Mass354.34
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCN1CCC(C)CC1
InChIInChI=1S/C20H42N4O/c1-5-21-20(23-16-19(9-14-25)15-17(2)3)22-10-6-11-24-12-7-18(4)8-13-24/h17-19,25H,5-16H2,1-4H3,(H2,21,22,23)
InChIKeyGRLZMYFJFMOSMZ-UHFFFAOYSA-N
XLogP2.71
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.58
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[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-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111715309
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-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111714646
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388026
tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111715545
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715718
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(4-methylcyclohexyl)guanidine
CID 111789890
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111714455
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-propan-2-yloxypropyl)guanidine
CID 111246701

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111714873) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\CC(CCO)CC(C)C)NCCCN1CCC(C)CC1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is GRLZMYFJFMOSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4O/c1-5-21-20(23-16-19(9-14-25)15-17(2)3)22-10-6-11-24-12-7-18(4)8-13-24/h17-19,25H,5-16H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 354.58 g/mol, XLogP of 2.71, 11 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-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111714873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).