1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C23H35IN6 — CID 110968947

IUPAC1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCCCN1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C23H34N6.HI/c1-2-24-23(27-20-21-10-6-7-13-25-21)26-14-8-9-15-28-16-18-29(19-17-28)22-11-4-3-5-12-22;/h3-7,10-13H,2,8-9,14-20H2,1H3,(H2,24,26,27);1H
InChIKeyVZKSQFHIGJPUOL-UHFFFAOYSA-N
MW522.48 g/mol
LogP3.36
Rot. Bonds9

About 1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968947) has the molecular formula C23H35IN6 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110968947
Molecular FormulaC23H35IN6
Molecular Weight522.48 g/mol
Exact Mass522.20
IUPAC Name1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCCCN1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C23H34N6.HI/c1-2-24-23(27-20-21-10-6-7-13-25-21)26-14-8-9-15-28-16-18-29(19-17-28)22-11-4-3-5-12-22;/h3-7,10-13H,2,8-9,14-20H2,1H3,(H2,24,26,27);1H
InChIKeyVZKSQFHIGJPUOL-UHFFFAOYSA-N
XLogP3.36
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
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-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968461
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968060
1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968935
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968466
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192249
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111593968
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111607546
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 109417518
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797
1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013944
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111593969
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111280460

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968947) is 1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCCCCN1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is VZKSQFHIGJPUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6.HI/c1-2-24-23(27-20-21-10-6-7-13-25-21)26-14-8-9-15-28-16-18-29(19-17-28)22-11-4-3-5-12-22;/h3-7,10-13H,2,8-9,14-20H2,1H3,(H2,24,26,27);1H.
What are the key properties of 1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).