3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide

C21H32IN5 — CID 109499207

IUPAC3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1nccn1CCc1ccccc1)NCC.I
InChIInChI=1S/C21H31N5.HI/c1-4-6-10-15-25(3)21(22-5-2)24-18-20-23-14-17-26(20)16-13-19-11-8-7-9-12-19;/h4,7-9,11-12,14,17H,1,5-6,10,13,15-16,18H2,2-3H3,(H,22,24);1H
InChIKeyNDEKXZYAYMXWQW-UHFFFAOYSA-N
MW481.43 g/mol
LogP4.11
Rot. Bonds10

About 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide

3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 109499207) has the molecular formula C21H32IN5 and a molecular weight of 481.43 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID109499207
Molecular FormulaC21H32IN5
Molecular Weight481.43 g/mol
Exact Mass481.17
IUPAC Name3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1nccn1CCc1ccccc1)NCC.I
InChIInChI=1S/C21H31N5.HI/c1-4-6-10-15-25(3)21(22-5-2)24-18-20-23-14-17-26(20)16-13-19-11-8-7-9-12-19;/h4,7-9,11-12,14,17H,1,5-6,10,13,15-16,18H2,2-3H3,(H,22,24);1H
InChIKeyNDEKXZYAYMXWQW-UHFFFAOYSA-N
XLogP4.11
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 54.11
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-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497849
1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 109499209
3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109496621
3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 109495952
N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 109498091
1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine
CID 111911648
2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498246
3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 109496924
3-ethyl-1-methyl-1-pent-4-enyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109498647
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109483220
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide (CID 109499207) is 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide is C=CCCCN(C)/C(=N/Cc1nccn1CCc1ccccc1)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is NDEKXZYAYMXWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5.HI/c1-4-6-10-15-25(3)21(22-5-2)24-18-20-23-14-17-26(20)16-13-19-11-8-7-9-12-19;/h4,7-9,11-12,14,17H,1,5-6,10,13,15-16,18H2,2-3H3,(H,22,24);1H.
What are the key properties of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 481.43 g/mol, XLogP of 4.11, 10 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-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109499207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).