2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide

C21H34IN5O — CID 111794412

IUPAC2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1nccn1Cc1ccccc1)NCC.I
InChIInChI=1S/C21H33N5O.HI/c1-3-5-15-27-16-9-12-24-21(22-4-2)25-17-20-23-13-14-26(20)18-19-10-7-6-8-11-19;/h6-8,10-11,13-14H,3-5,9,12,15-18H2,1-2H3,(H2,22,24,25);1H
InChIKeyRZGXQUQGJCKHNK-UHFFFAOYSA-N
MW499.44 g/mol
LogP3.81
Rot. Bonds12

About 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide

2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide (PubChem CID 111794412) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
PubChem CID111794412
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC Name2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1nccn1Cc1ccccc1)NCC.I
InChIInChI=1S/C21H33N5O.HI/c1-3-5-15-27-16-9-12-24-21(22-4-2)25-17-20-23-13-14-26(20)18-19-10-7-6-8-11-19;/h6-8,10-11,13-14H,3-5,9,12,15-18H2,1-2H3,(H2,22,24,25);1H
InChIKeyRZGXQUQGJCKHNK-UHFFFAOYSA-N
XLogP3.81
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide
CID 111694045
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111796752
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223650
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111797593
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971062
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111790719
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111797034
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493986
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110976578
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111693606
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410346
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134056

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide (CID 111794412) is 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide is CCCCOCCCN/C(=N/Cc1nccn1Cc1ccccc1)NCC.I.
What is the InChIKey of 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide?
The InChIKey is RZGXQUQGJCKHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-3-5-15-27-16-9-12-24-21(22-4-2)25-17-20-23-13-14-26(20)18-19-10-7-6-8-11-19;/h6-8,10-11,13-14H,3-5,9,12,15-18H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide?
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111794412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).