1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

C20H31FIN5 — CID 111625539

IUPAC1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCCc1cn[nH]c1C.I
InChIInChI=1S/C20H30FN5.HI/c1-5-22-19(23-11-7-8-16-13-25-26-15(16)2)24-14-20(3,4)17-9-6-10-18(21)12-17;/h6,9-10,12-13H,5,7-8,11,14H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyXJCGQWDPDCXHAV-UHFFFAOYSA-N
MW487.41 g/mol
LogP3.94
Rot. Bonds8

About 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111625539) has the molecular formula C20H31FIN5 and a molecular weight of 487.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111625539
Molecular FormulaC20H31FIN5
Molecular Weight487.41 g/mol
Exact Mass487.16
IUPAC Name1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCCc1cn[nH]c1C.I
InChIInChI=1S/C20H30FN5.HI/c1-5-22-19(23-11-7-8-16-13-25-26-15(16)2)24-14-20(3,4)17-9-6-10-18(21)12-17;/h6,9-10,12-13H,5,7-8,11,14H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyXJCGQWDPDCXHAV-UHFFFAOYSA-N
XLogP3.94
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111625405
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111624903
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111625741
1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111625670
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625465
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
CID 111624782
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111320160
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111198662
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111249309
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257617
1-[4-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111625685
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111624865

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111625539) is 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCCc1cn[nH]c1C.I.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is XJCGQWDPDCXHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5.HI/c1-5-22-19(23-11-7-8-16-13-25-26-15(16)2)24-14-20(3,4)17-9-6-10-18(21)12-17;/h6,9-10,12-13H,5,7-8,11,14H2,1-4H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 487.41 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111625539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).