3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C20H30IN5 — CID 109496327

IUPAC3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccccc1-n1nc(C)cc1C.I
InChIInChI=1S/C20H29N5.HI/c1-6-7-10-13-24(5)20(21-4)22-15-18-11-8-9-12-19(18)25-17(3)14-16(2)23-25;/h6,8-9,11-12,14H,1,7,10,13,15H2,2-5H3,(H,21,22);1H
InChIKeyIHSVTKFMDFTKQW-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.08
Rot. Bonds7

About 3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109496327) has the molecular formula C20H30IN5 and a molecular weight of 467.40 g/mol. Its IUPAC name is 3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109496327
Molecular FormulaC20H30IN5
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC Name3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccccc1-n1nc(C)cc1C.I
InChIInChI=1S/C20H29N5.HI/c1-6-7-10-13-24(5)20(21-4)22-15-18-11-8-9-12-19(18)25-17(3)14-16(2)23-25;/h6,8-9,11-12,14H,1,7,10,13,15H2,2-5H3,(H,21,22);1H
InChIKeyIHSVTKFMDFTKQW-UHFFFAOYSA-N
XLogP4.08
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-[(2-morpholin-4-ylphenyl)methyl]-1-pent-4-enylguanidine
CID 109499360
3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496673
3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496471
3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498629
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497024
3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496333
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109482977
3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498230
1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109499171
3-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499501
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109496327) is 3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCc1ccccc1-n1nc(C)cc1C.I.
What is the InChIKey of 3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is IHSVTKFMDFTKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5.HI/c1-6-7-10-13-24(5)20(21-4)22-15-18-11-8-9-12-19(18)25-17(3)14-16(2)23-25;/h6,8-9,11-12,14H,1,7,10,13,15H2,2-5H3,(H,21,22);1H.
What are the key properties of 3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109496327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).