1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide

C20H43IN4O — CID 111204685

IUPAC1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)NCCCCCCC(C)C.I
InChIInChI=1S/C20H42N4O.HI/c1-4-21-20(22-13-8-6-5-7-10-18(2)3)23-14-9-15-24-16-11-19(25)12-17-24;/h18-19,25H,4-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyNMUCIWOPPFFKOE-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.61
Rot. Bonds12

About 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide

1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide (PubChem CID 111204685) has the molecular formula C20H43IN4O and a molecular weight of 482.50 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
PubChem CID111204685
Molecular FormulaC20H43IN4O
Molecular Weight482.50 g/mol
Exact Mass482.25
IUPAC Name1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)NCCCCCCC(C)C.I
InChIInChI=1S/C20H42N4O.HI/c1-4-21-20(22-13-8-6-5-7-10-18(2)3)23-14-9-15-24-16-11-19(25)12-17-24;/h18-19,25H,4-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyNMUCIWOPPFFKOE-UHFFFAOYSA-N
XLogP3.61
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.61
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111397511
1-butan-2-yl-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110943576
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111199010
2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111057067
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111278894
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342752
1-ethyl-2-(5-methylhexyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111791545
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276864
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111402186
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948166
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111261264
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide (CID 111204685) is 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCC(O)CC1)NCCCCCCC(C)C.I.
What is the InChIKey of 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide?
The InChIKey is NMUCIWOPPFFKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4O.HI/c1-4-21-20(22-13-8-6-5-7-10-18(2)3)23-14-9-15-24-16-11-19(25)12-17-24;/h18-19,25H,4-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide?
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide has a molecular weight of 482.50 g/mol, XLogP of 3.61, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide is sourced from PubChem (CID 111204685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).