2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C24H43IN4O2 — CID 109493368

IUPAC2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCC1CCN(CCOC)CC1.I
InChIInChI=1S/C24H42N4O2.HI/c1-6-25-23(26-17-19-11-13-28(14-12-19)15-16-30-5)27-18-22(29)20-7-9-21(10-8-20)24(2,3)4;/h7-10,19,22,29H,6,11-18H2,1-5H3,(H2,25,26,27);1H
InChIKeyIHEAETDDTWDPRD-UHFFFAOYSA-N
MW546.54 g/mol
LogP3.55
Rot. Bonds9

About 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109493368) has the molecular formula C24H43IN4O2 and a molecular weight of 546.54 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID109493368
Molecular FormulaC24H43IN4O2
Molecular Weight546.54 g/mol
Exact Mass546.24
IUPAC Name2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCC1CCN(CCOC)CC1.I
InChIInChI=1S/C24H42N4O2.HI/c1-6-25-23(26-17-19-11-13-28(14-12-19)15-16-30-5)27-18-22(29)20-7-9-21(10-8-20)24(2,3)4;/h7-10,19,22,29H,6,11-18H2,1-5H3,(H2,25,26,27);1H
InChIKeyIHEAETDDTWDPRD-UHFFFAOYSA-N
XLogP3.55
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 53.55
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

2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109493352
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 109492952
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993524
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 109493290
1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111789507
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993700
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993532
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 109493055
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine
CID 109492932
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111789215
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
CID 109476349
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111997672

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 109493368) is 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCC1CCN(CCOC)CC1.I.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is IHEAETDDTWDPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O2.HI/c1-6-25-23(26-17-19-11-13-28(14-12-19)15-16-30-5)27-18-22(29)20-7-9-21(10-8-20)24(2,3)4;/h7-10,19,22,29H,6,11-18H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 546.54 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109493368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).