2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide

C20H30IN5 — CID 109497849

IUPAC2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1nccn1Cc1ccccc1)NCC.I
InChIInChI=1S/C20H29N5.HI/c1-4-6-10-14-24(3)20(21-5-2)23-16-19-22-13-15-25(19)17-18-11-8-7-9-12-18;/h4,7-9,11-13,15H,1,5-6,10,14,16-17H2,2-3H3,(H,21,23);1H
InChIKeyXICQIXMDCOBYLB-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.91
Rot. Bonds9

About 2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide

2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497849) has the molecular formula C20H30IN5 and a molecular weight of 467.40 g/mol. Its IUPAC name is 2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497849
Molecular FormulaC20H30IN5
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC Name2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1nccn1Cc1ccccc1)NCC.I
InChIInChI=1S/C20H29N5.HI/c1-4-6-10-14-24(3)20(21-5-2)23-16-19-22-13-15-25(19)17-18-11-8-7-9-12-18;/h4,7-9,11-13,15H,1,5-6,10,14,16-17H2,2-3H3,(H,21,23);1H
InChIKeyXICQIXMDCOBYLB-UHFFFAOYSA-N
XLogP3.91
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.91
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
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111790719
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
2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423043
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-[[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
N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 109498091
2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498246
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 2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109497849) is 2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/Cc1nccn1Cc1ccccc1)NCC.I.
What is the InChIKey of 2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is XICQIXMDCOBYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5.HI/c1-4-6-10-14-24(3)20(21-5-2)23-16-19-22-13-15-25(19)17-18-11-8-7-9-12-18;/h4,7-9,11-13,15H,1,5-6,10,14,16-17H2,2-3H3,(H,21,23);1H.
What are the key properties of 2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).