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

C22H35ClIN3O2 — CID 111648391

IUPAC1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOC1)NCC1(c2ccc(Cl)cc2)CCCC1.I
InChIInChI=1S/C22H34ClN3O2.HI/c1-24-21(25-12-4-13-27-15-18-9-14-28-16-18)26-17-22(10-2-3-11-22)19-5-7-20(23)8-6-19;/h5-8,18H,2-4,9-17H2,1H3,(H2,24,25,26);1H
InChIKeyVESUCMATINSMAJ-UHFFFAOYSA-N
MW535.90 g/mol
LogP4.38
Rot. Bonds9

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

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111648391) has the molecular formula C22H35ClIN3O2 and a molecular weight of 535.90 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111648391
Molecular FormulaC22H35ClIN3O2
Molecular Weight535.90 g/mol
Exact Mass535.15
IUPAC Name1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOC1)NCC1(c2ccc(Cl)cc2)CCCC1.I
InChIInChI=1S/C22H34ClN3O2.HI/c1-24-21(25-12-4-13-27-15-18-9-14-28-16-18)26-17-22(10-2-3-11-22)19-5-7-20(23)8-6-19;/h5-8,18H,2-4,9-17H2,1H3,(H2,24,25,26);1H
InChIKeyVESUCMATINSMAJ-UHFFFAOYSA-N
XLogP4.38
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.90
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111648240
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648079
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646781
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644538
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642947
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111392532
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945221
1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644827
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111392422
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111640139
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643425
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111648391) is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOC1)NCC1(c2ccc(Cl)cc2)CCCC1.I.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is VESUCMATINSMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN3O2.HI/c1-24-21(25-12-4-13-27-15-18-9-14-28-16-18)26-17-22(10-2-3-11-22)19-5-7-20(23)8-6-19;/h5-8,18H,2-4,9-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 535.90 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111648391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).