3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C19H28IN5 — CID 109495952

IUPAC3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1ccc(-n2cccn2)cc1)NCC.I
InChIInChI=1S/C19H27N5.HI/c1-4-6-7-14-23(3)19(20-5-2)21-16-17-9-11-18(12-10-17)24-15-8-13-22-24;/h4,8-13,15H,1,5-7,14,16H2,2-3H3,(H,20,21);1H
InChIKeyINQYHLVKTGXVDS-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.85
Rot. Bonds8

About 3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 109495952) has the molecular formula C19H28IN5 and a molecular weight of 453.37 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID109495952
Molecular FormulaC19H28IN5
Molecular Weight453.37 g/mol
Exact Mass453.14
IUPAC Name3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1ccc(-n2cccn2)cc1)NCC.I
InChIInChI=1S/C19H27N5.HI/c1-4-6-7-14-23(3)19(20-5-2)21-16-17-9-11-18(12-10-17)24-15-8-13-22-24;/h4,8-13,15H,1,5-7,14,16H2,2-3H3,(H,20,21);1H
InChIKeyINQYHLVKTGXVDS-UHFFFAOYSA-N
XLogP3.85
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.85
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

2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111159694
2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497849
3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 109499207
N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109499256
3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496223
3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109496621
1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111158118
3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496955
3-ethyl-1-methyl-1-pent-4-enyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109498647
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498280
N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 109483302

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 109495952) is 3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is C=CCCCN(C)/C(=N/Cc1ccc(-n2cccn2)cc1)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is INQYHLVKTGXVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5.HI/c1-4-6-7-14-23(3)19(20-5-2)21-16-17-9-11-18(12-10-17)24-15-8-13-22-24;/h4,8-13,15H,1,5-7,14,16H2,2-3H3,(H,20,21);1H.
What are the key properties of 3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109495952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).