1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C21H32IN5O — CID 111905894

IUPAC1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCC1(c2ccccc2OC)CCCC1.I
InChIInChI=1S/C21H31N5O.HI/c1-22-20(23-13-7-15-26-16-8-14-25-26)24-17-21(11-5-6-12-21)18-9-3-4-10-19(18)27-2;/h3-4,8-10,14,16H,5-7,11-13,15,17H2,1-2H3,(H2,22,23,24);1H
InChIKeyVORDJVXJXJHAKI-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.58
Rot. Bonds8

About 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111905894) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111905894
Molecular FormulaC21H32IN5O
Molecular Weight497.43 g/mol
Exact Mass497.17
IUPAC Name1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCC1(c2ccccc2OC)CCCC1.I
InChIInChI=1S/C21H31N5O.HI/c1-22-20(23-13-7-15-26-16-8-14-25-26)24-17-21(11-5-6-12-21)18-9-3-4-10-19(18)27-2;/h3-4,8-10,14,16H,5-7,11-13,15,17H2,1-2H3,(H2,22,23,24);1H
InChIKeyVORDJVXJXJHAKI-UHFFFAOYSA-N
XLogP3.58
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.58
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-(3-ethoxypropyl)-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methylguanidine
CID 111223283
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967683
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629484
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-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642947
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614749
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401869
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471275
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377187
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903720
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111881711
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111906507

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111905894) is 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCC1(c2ccccc2OC)CCCC1.I.
What is the InChIKey of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is VORDJVXJXJHAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-22-20(23-13-7-15-26-16-8-14-25-26)24-17-21(11-5-6-12-21)18-9-3-4-10-19(18)27-2;/h3-4,8-10,14,16H,5-7,11-13,15,17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111905894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).