1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C24H40IN3O3 — CID 111642947

IUPAC1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC1(c2ccccc2OC)CCCC1.I
InChIInChI=1S/C24H39N3O3.HI/c1-25-23(26-14-7-15-30-18-20-10-16-29-17-11-20)27-19-24(12-5-6-13-24)21-8-3-4-9-22(21)28-2;/h3-4,8-9,20H,5-7,10-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyOYJJOQWAWFJOJB-UHFFFAOYSA-N
MW545.51 g/mol
LogP4.12
Rot. Bonds10

About 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111642947) has the molecular formula C24H40IN3O3 and a molecular weight of 545.51 g/mol. Its IUPAC name is 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111642947
Molecular FormulaC24H40IN3O3
Molecular Weight545.51 g/mol
Exact Mass545.21
IUPAC Name1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC1(c2ccccc2OC)CCCC1.I
InChIInChI=1S/C24H39N3O3.HI/c1-25-23(26-14-7-15-30-18-20-10-16-29-17-11-20)27-19-24(12-5-6-13-24)21-8-3-4-9-22(21)28-2;/h3-4,8-9,20H,5-7,10-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyOYJJOQWAWFJOJB-UHFFFAOYSA-N
XLogP4.12
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 54.12
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-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644087
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111392532
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644538
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111648240
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642382
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648391
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401869
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409194
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111392422
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642056

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111642947) is 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCC1(c2ccccc2OC)CCCC1.I.
What is the InChIKey of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is OYJJOQWAWFJOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3.HI/c1-25-23(26-14-7-15-30-18-20-10-16-29-17-11-20)27-19-24(12-5-6-13-24)21-8-3-4-9-22(21)28-2;/h3-4,8-9,20H,5-7,10-19H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 4.12, 10 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-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111642947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).