2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C20H42N4O — CID 111716290

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCN1CCCCC1C
InChIInChI=1S/C20H42N4O/c1-5-20(6-2,12-16-25)17-23-19(21-7-3)22-13-10-15-24-14-9-8-11-18(24)4/h18,25H,5-17H2,1-4H3,(H2,21,22,23)
InChIKeyXVCZKAUVABRKNC-UHFFFAOYSA-N
MW354.58 g/mol
LogP2.99
Rot. Bonds11

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111716290) has the molecular formula C20H42N4O and a molecular weight of 354.58 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111716290
Molecular FormulaC20H42N4O
Molecular Weight354.58 g/mol
Exact Mass354.34
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCN1CCCCC1C
InChIInChI=1S/C20H42N4O/c1-5-20(6-2,12-16-25)17-23-19(21-7-3)22-13-10-15-24-14-9-8-11-18(24)4/h18,25H,5-17H2,1-4H3,(H2,21,22,23)
InChIKeyXVCZKAUVABRKNC-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111786203
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111965789
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111716463
2-(cyclopropylmethyl)-1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111869440
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370148
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111314112
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111715628
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111657779
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778815
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111370313
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371426
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111604744

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111716290) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\CC(CC)(CC)CCO)NCCCN1CCCCC1C.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is XVCZKAUVABRKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4O/c1-5-20(6-2,12-16-25)17-23-19(21-7-3)22-13-10-15-24-14-9-8-11-18(24)4/h18,25H,5-17H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 354.58 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111716290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).