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

C19H30IN3O2 — CID 110926616

IUPAC2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCOc1ccccc1C1(C/N=C(\N)NCC2CCCO2)CCCC1.I
InChIInChI=1S/C19H29N3O2.HI/c1-23-17-9-3-2-8-16(17)19(10-4-5-11-19)14-22-18(20)21-13-15-7-6-12-24-15;/h2-3,8-9,15H,4-7,10-14H2,1H3,(H3,20,21,22);1H
InChIKeyLTMXRIORVAWMDI-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.21
Rot. Bonds6

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

2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110926616) has the molecular formula C19H30IN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is 2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID110926616
Molecular FormulaC19H30IN3O2
Molecular Weight459.37 g/mol
Exact Mass459.14
IUPAC Name2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCOc1ccccc1C1(C/N=C(\N)NCC2CCCO2)CCCC1.I
InChIInChI=1S/C19H29N3O2.HI/c1-23-17-9-3-2-8-16(17)19(10-4-5-11-19)14-22-18(20)21-13-15-7-6-12-24-15;/h2-3,8-9,15H,4-7,10-14H2,1H3,(H3,20,21,22);1H
InChIKeyLTMXRIORVAWMDI-UHFFFAOYSA-N
XLogP3.21
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.21
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-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139738
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111078968
1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
CID 111078988
2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-pyridin-2-ylguanidine
CID 119120271
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110918231
N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449516
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111109013
2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120662757
2-[(1-ethylcyclobutyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111969230
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111650062
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111868399
2-(2-hydroxy-2-phenylpropyl)-1-(oxolan-2-ylmethyl)guanidine
CID 111335963

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 110926616) is 2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is COc1ccccc1C1(C/N=C(\N)NCC2CCCO2)CCCC1.I.
What is the InChIKey of 2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LTMXRIORVAWMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.HI/c1-23-17-9-3-2-8-16(17)19(10-4-5-11-19)14-22-18(20)21-13-15-7-6-12-24-15;/h2-3,8-9,15H,4-7,10-14H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 459.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110926616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).