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

C21H44N4O — CID 111715628

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCCN1CCCCC1C
InChIInChI=1S/C21H44N4O/c1-5-22-21(24-17-20(11-15-26)16-18(2)3)23-12-7-9-14-25-13-8-6-10-19(25)4/h18-20,26H,5-17H2,1-4H3,(H2,22,23,24)
InChIKeyFPMROUGXBKBGOB-UHFFFAOYSA-N
MW368.61 g/mol
LogP3.24
Rot. Bonds12

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

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 111715628) has the molecular formula C21H44N4O and a molecular weight of 368.61 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
PubChem CID111715628
Molecular FormulaC21H44N4O
Molecular Weight368.61 g/mol
Exact Mass368.35
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCCN1CCCCC1C
InChIInChI=1S/C21H44N4O/c1-5-22-21(24-17-20(11-15-26)16-18(2)3)23-12-7-9-14-25-13-8-6-10-19(25)4/h18-20,26H,5-17H2,1-4H3,(H2,22,23,24)
InChIKeyFPMROUGXBKBGOB-UHFFFAOYSA-N
XLogP3.24
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 53.24
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'}

Analyze 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111712674
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111714873
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715131
2-(cyclopropylmethyl)-1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111869440
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111715309
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371426
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109410736
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111716290
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370148
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839194
1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111839177

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine (CID 111715628) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine is CCN/C(=N\CC(CCO)CC(C)C)NCCCCN1CCCCC1C.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is FPMROUGXBKBGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N4O/c1-5-22-21(24-17-20(11-15-26)16-18(2)3)23-12-7-9-14-25-13-8-6-10-19(25)4/h18-20,26H,5-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 368.61 g/mol, XLogP of 3.24, 12 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-[4-(2-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 111715628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).