1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide

C20H24IN3O — CID 119259715

IUPAC1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccccc1C/N=C(\N)NCC1C2Cc3ccccc3C12.I
InChIInChI=1S/C20H23N3O.HI/c1-24-18-9-5-3-7-14(18)11-22-20(21)23-12-17-16-10-13-6-2-4-8-15(13)19(16)17;/h2-9,16-17,19H,10-12H2,1H3,(H3,21,22,23);1H
InChIKeyWUQKRLLHUDTYLP-UHFFFAOYSA-N
MW449.34 g/mol
LogP3.30
Rot. Bonds5

About 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide

1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 119259715) has the molecular formula C20H24IN3O and a molecular weight of 449.34 g/mol. Its IUPAC name is 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID119259715
Molecular FormulaC20H24IN3O
Molecular Weight449.34 g/mol
Exact Mass449.10
IUPAC Name1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccccc1C/N=C(\N)NCC1C2Cc3ccccc3C12.I
InChIInChI=1S/C20H23N3O.HI/c1-24-18-9-5-3-7-14(18)11-22-20(21)23-12-17-16-10-13-6-2-4-8-15(13)19(16)17;/h2-9,16-17,19H,10-12H2,1H3,(H3,21,22,23);1H
InChIKeyWUQKRLLHUDTYLP-UHFFFAOYSA-N
XLogP3.30
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119120999
1-[3-(2-fluorophenyl)cyclobutyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 120671597
2-[(2-methoxyphenyl)methyl]-1-(2-phenylcyclopropyl)guanidine
CID 111046155
1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 120603016
2-[(2-methoxyphenyl)methyl]-1-pyrimidin-2-ylguanidine
CID 67531074
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 120671482
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044283
1-[3-(4-chlorophenyl)cyclobutyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 120663283
1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine
CID 67531748
2-[(2-cyclobutyloxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816431
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 60817584
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215961

Frequently Asked Questions

What is the IUPAC name of 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (CID 119259715) is 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is COc1ccccc1C/N=C(\N)NCC1C2Cc3ccccc3C12.I.
What is the InChIKey of 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WUQKRLLHUDTYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O.HI/c1-24-18-9-5-3-7-14(18)11-22-20(21)23-12-17-16-10-13-6-2-4-8-15(13)19(16)17;/h2-9,16-17,19H,10-12H2,1H3,(H3,21,22,23);1H.
What are the key properties of 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 449.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119259715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).