1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

C21H32IN5 — CID 109499209

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1nccn1CCCc1ccccc1.I
InChIInChI=1S/C21H31N5.HI/c1-4-5-9-15-25(3)21(22-2)24-18-20-23-14-17-26(20)16-10-13-19-11-7-6-8-12-19;/h4,6-8,11-12,14,17H,1,5,9-10,13,15-16,18H2,2-3H3,(H,22,24);1H
InChIKeyHXIVGCBSMGJCEA-UHFFFAOYSA-N
MW481.43 g/mol
LogP4.11
Rot. Bonds10

About 1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 109499209) has the molecular formula C21H32IN5 and a molecular weight of 481.43 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID109499209
Molecular FormulaC21H32IN5
Molecular Weight481.43 g/mol
Exact Mass481.17
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1nccn1CCCc1ccccc1.I
InChIInChI=1S/C21H31N5.HI/c1-4-5-9-15-25(3)21(22-2)24-18-20-23-14-17-26(20)16-10-13-19-11-7-6-8-12-19;/h4,6-8,11-12,14,17H,1,5,9-10,13,15-16,18H2,2-3H3,(H,22,24);1H
InChIKeyHXIVGCBSMGJCEA-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

3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 109499207
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497024
1,2-dimethyl-1-pent-4-enyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109498134
2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497849
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109482930
1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 109499066
3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498629
1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109497928
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497650
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497476
N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489786

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (CID 109499209) is 1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCc1nccn1CCCc1ccccc1.I.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is HXIVGCBSMGJCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5.HI/c1-4-5-9-15-25(3)21(22-2)24-18-20-23-14-17-26(20)16-10-13-19-11-7-6-8-12-19;/h4,6-8,11-12,14,17H,1,5,9-10,13,15-16,18H2,2-3H3,(H,22,24);1H.
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)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 1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109499209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).