1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide

C23H32ClIN4O2 — CID 111991686

IUPAC1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCN(Cc2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C23H31ClN4O2.HI/c1-3-25-23(26-15-18-6-9-22(30-2)21(29)14-18)27-20-10-12-28(13-11-20)16-17-4-7-19(24)8-5-17;/h4-9,14,20,29H,3,10-13,15-16H2,1-2H3,(H2,25,26,27);1H
InChIKeyJZCYUPCTJIVEIH-UHFFFAOYSA-N
MW558.89 g/mol
LogP4.39
Rot. Bonds7

About 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide

1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111991686) has the molecular formula C23H32ClIN4O2 and a molecular weight of 558.89 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111991686
Molecular FormulaC23H32ClIN4O2
Molecular Weight558.89 g/mol
Exact Mass558.13
IUPAC Name1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCN(Cc2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C23H31ClN4O2.HI/c1-3-25-23(26-15-18-6-9-22(30-2)21(29)14-18)27-20-10-12-28(13-11-20)16-17-4-7-19(24)8-5-17;/h4-9,14,20,29H,3,10-13,15-16H2,1-2H3,(H2,25,26,27);1H
InChIKeyJZCYUPCTJIVEIH-UHFFFAOYSA-N
XLogP4.39
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.89
LogP ≤ 54.39
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-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111992757
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111995174
1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111548868
1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111993913
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111996327
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine
CID 111548877
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017660
methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111018211
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784366
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760306
1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine
CID 111992395

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111991686) is 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCN(Cc2ccc(Cl)cc2)CC1.I.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JZCYUPCTJIVEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2.HI/c1-3-25-23(26-15-18-6-9-22(30-2)21(29)14-18)27-20-10-12-28(13-11-20)16-17-4-7-19(24)8-5-17;/h4-9,14,20,29H,3,10-13,15-16H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 558.89 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111991686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).