1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C23H41IN4O2 — CID 109457527

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC(C)C)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C23H40N4O2.HI/c1-5-24-23(25-14-22(28)17-29-16-18(2)3)26-21-11-12-27(19(4)13-21)15-20-9-7-6-8-10-20;/h6-10,18-19,21-22,28H,5,11-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyIPRYNDRCLNOLMJ-UHFFFAOYSA-N
MW532.51 g/mol
LogP3.25
Rot. Bonds10

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 109457527) has the molecular formula C23H41IN4O2 and a molecular weight of 532.51 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID109457527
Molecular FormulaC23H41IN4O2
Molecular Weight532.51 g/mol
Exact Mass532.23
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC(C)C)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C23H40N4O2.HI/c1-5-24-23(25-14-22(28)17-29-16-18(2)3)26-21-11-12-27(19(4)13-21)15-20-9-7-6-8-10-20;/h6-10,18-19,21-22,28H,5,11-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyIPRYNDRCLNOLMJ-UHFFFAOYSA-N
XLogP3.25
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 109458980
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109459255
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 109459156
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109457833
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide
CID 109457413
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109457983
N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 109457513
tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate
CID 109459190
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 109457816
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109458515
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide
CID 109457793
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109458466

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 109457527) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(O)COCC(C)C)NC1CCN(Cc2ccccc2)C(C)C1.I.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is IPRYNDRCLNOLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2.HI/c1-5-24-23(25-14-22(28)17-29-16-18(2)3)26-21-11-12-27(19(4)13-21)15-20-9-7-6-8-10-20;/h6-10,18-19,21-22,28H,5,11-17H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 532.51 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109457527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).