1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide

C23H36IN5O — CID 111575134

IUPAC1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCCc1nccn1Cc1ccccc1.I
InChIInChI=1S/C23H35N5O.HI/c1-24-23(27-16-18-29-21-11-7-2-3-8-12-21)26-14-13-22-25-15-17-28(22)19-20-9-5-4-6-10-20;/h4-6,9-10,15,17,21H,2-3,7-8,11-14,16,18-19H2,1H3,(H2,24,26,27);1H
InChIKeyFWFQNDPKWAFSLR-UHFFFAOYSA-N
MW525.48 g/mol
LogP4.00
Rot. Bonds9

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111575134) has the molecular formula C23H36IN5O and a molecular weight of 525.48 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111575134
Molecular FormulaC23H36IN5O
Molecular Weight525.48 g/mol
Exact Mass525.20
IUPAC Name1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCCc1nccn1Cc1ccccc1.I
InChIInChI=1S/C23H35N5O.HI/c1-24-23(27-16-18-29-21-11-7-2-3-8-12-21)26-14-13-22-25-15-17-28(22)19-20-9-5-4-6-10-20;/h4-6,9-10,15,17,21H,2-3,7-8,11-14,16,18-19H2,1H3,(H2,24,26,27);1H
InChIKeyFWFQNDPKWAFSLR-UHFFFAOYSA-N
XLogP4.00
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.48
LogP ≤ 54.00
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]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942587
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111228267
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224755
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 110987447
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111404907
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474090
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339368
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650323
1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111575741
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398998
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111134639
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111398130

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide (CID 111575134) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCCc1nccn1Cc1ccccc1.I.
What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is FWFQNDPKWAFSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O.HI/c1-24-23(27-16-18-29-21-11-7-2-3-8-12-21)26-14-13-22-25-15-17-28(22)19-20-9-5-4-6-10-20;/h4-6,9-10,15,17,21H,2-3,7-8,11-14,16,18-19H2,1H3,(H2,24,26,27);1H.
What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide?
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 525.48 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111575134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).