1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

C18H39IN4O — CID 111712674

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCN1CCCCC1C.I
InChIInChI=1S/C18H38N4O.HI/c1-4-8-17(10-14-23)15-21-18(19-5-2)20-11-13-22-12-7-6-9-16(22)3;/h16-17,23H,4-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyDFXNXOMIKSGSAF-UHFFFAOYSA-N
MW454.44 g/mol
LogP2.83
Rot. Bonds10

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111712674) has the molecular formula C18H39IN4O and a molecular weight of 454.44 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111712674
Molecular FormulaC18H39IN4O
Molecular Weight454.44 g/mol
Exact Mass454.22
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCN1CCCCC1C.I
InChIInChI=1S/C18H38N4O.HI/c1-4-8-17(10-14-23)15-21-18(19-5-2)20-11-13-22-12-7-6-9-16(22)3;/h16-17,23H,4-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyDFXNXOMIKSGSAF-UHFFFAOYSA-N
XLogP2.83
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111715628
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111713378
1-ethyl-2-(3-methoxypropyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110973782
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 109476527
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111702018
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778815
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371426
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)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111712478
2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111224525
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111702019
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111716290

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (CID 111712674) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCN1CCCCC1C.I.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is DFXNXOMIKSGSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O.HI/c1-4-8-17(10-14-23)15-21-18(19-5-2)20-11-13-22-12-7-6-9-16(22)3;/h16-17,23H,4-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 454.44 g/mol, XLogP of 2.83, 10 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)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111712674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).