1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C21H29IN4O — CID 110967683

IUPAC1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC1(c2ccccc2OC)CCCC1.I
InChIInChI=1S/C21H28N4O.HI/c1-22-20(24-15-17-9-5-8-14-23-17)25-16-21(12-6-7-13-21)18-10-3-4-11-19(18)26-2;/h3-5,8-11,14H,6-7,12-13,15-16H2,1-2H3,(H2,22,24,25);1H
InChIKeyRBYAHCIGGZTNKX-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.89
Rot. Bonds6

About 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110967683) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110967683
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC1(c2ccccc2OC)CCCC1.I
InChIInChI=1S/C21H28N4O.HI/c1-22-20(24-15-17-9-5-8-14-23-17)25-16-21(12-6-7-13-21)18-10-3-4-11-19(18)26-2;/h3-5,8-11,14H,6-7,12-13,15-16H2,1-2H3,(H2,22,24,25);1H
InChIKeyRBYAHCIGGZTNKX-UHFFFAOYSA-N
XLogP3.89
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111581032
2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970271
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970928
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952672
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905894
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587151
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360253
1-(3-ethoxypropyl)-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methylguanidine
CID 111223283
2-methyl-1-(pyridin-2-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110970855
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471275
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111194258
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111639806

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110967683) is 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NCC1(c2ccccc2OC)CCCC1.I.
What is the InChIKey of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is RBYAHCIGGZTNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-22-20(24-15-17-9-5-8-14-23-17)25-16-21(12-6-7-13-21)18-10-3-4-11-19(18)26-2;/h3-5,8-11,14H,6-7,12-13,15-16H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110967683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).