1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H35IN6 — CID 111851891

IUPAC1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)CCCCN/C(=N\C)NCc1ccccc1Cn1cccn1.I
InChIInChI=1S/C21H34N6.HI/c1-4-26(5-2)15-9-8-13-23-21(22-3)24-17-19-11-6-7-12-20(19)18-27-16-10-14-25-27;/h6-7,10-12,14,16H,4-5,8-9,13,15,17-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyISCULFIGAFLLCT-UHFFFAOYSA-N
MW498.46 g/mol
LogP3.34
Rot. Bonds11

About 1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111851891) has the molecular formula C21H35IN6 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111851891
Molecular FormulaC21H35IN6
Molecular Weight498.46 g/mol
Exact Mass498.20
IUPAC Name1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)CCCCN/C(=N\C)NCc1ccccc1Cn1cccn1.I
InChIInChI=1S/C21H34N6.HI/c1-4-26(5-2)15-9-8-13-23-21(22-3)24-17-19-11-6-7-12-20(19)18-27-16-10-14-25-27;/h6-7,10-12,14,16H,4-5,8-9,13,15,17-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyISCULFIGAFLLCT-UHFFFAOYSA-N
XLogP3.34
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.34
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-[3-(diethylamino)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850547
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110999901
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904110
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027
1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111239584
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850923
2-methyl-1-(3-methylbutyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110979205
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851848
ethyl 7-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111851334
2-methyl-1-propan-2-yl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111126243
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111175141

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111851891) is 1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN(CC)CCCCN/C(=N\C)NCc1ccccc1Cn1cccn1.I.
What is the InChIKey of 1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ISCULFIGAFLLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6.HI/c1-4-26(5-2)15-9-8-13-23-21(22-3)24-17-19-11-6-7-12-20(19)18-27-16-10-14-25-27;/h6-7,10-12,14,16H,4-5,8-9,13,15,17-18H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 498.46 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111851891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).