2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide

C20H34ClIN4O2 — CID 111993532

IUPAC2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCN(CCCOC)CC1.I
InChIInChI=1S/C20H33ClN4O2.HI/c1-3-22-20(23-15-19(26)16-5-7-17(21)8-6-16)24-18-9-12-25(13-10-18)11-4-14-27-2;/h5-8,18-19,26H,3-4,9-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyZSNHOHONEMFRGM-UHFFFAOYSA-N
MW524.88 g/mol
LogP3.05
Rot. Bonds9

About 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111993532) has the molecular formula C20H34ClIN4O2 and a molecular weight of 524.88 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID111993532
Molecular FormulaC20H34ClIN4O2
Molecular Weight524.88 g/mol
Exact Mass524.14
IUPAC Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCN(CCCOC)CC1.I
InChIInChI=1S/C20H33ClN4O2.HI/c1-3-22-20(23-15-19(26)16-5-7-17(21)8-6-16)24-18-9-12-25(13-10-18)11-4-14-27-2;/h5-8,18-19,26H,3-4,9-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyZSNHOHONEMFRGM-UHFFFAOYSA-N
XLogP3.05
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.88
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993524
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993700
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993538
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111990103
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111990579
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine
CID 111991887
1-ethyl-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018414
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine
CID 111995191
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111989979
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109493368
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111499950

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide (CID 111993532) is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCN(CCCOC)CC1.I.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is ZSNHOHONEMFRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4O2.HI/c1-3-22-20(23-15-19(26)16-5-7-17(21)8-6-16)24-18-9-12-25(13-10-18)11-4-14-27-2;/h5-8,18-19,26H,3-4,9-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide?
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 524.88 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111993532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).