2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide

C15H23ClIN3O — CID 111827490

IUPAC2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC1(C)COC1.I
InChIInChI=1S/C15H22ClN3O.HI/c1-3-17-14(19-9-15(2)10-20-11-15)18-8-12-4-6-13(16)7-5-12;/h4-7H,3,8-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyHFWDCVPIGVSROB-UHFFFAOYSA-N
MW423.73 g/mol
LogP3.05
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111827490) has the molecular formula C15H23ClIN3O and a molecular weight of 423.73 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111827490
Molecular FormulaC15H23ClIN3O
Molecular Weight423.73 g/mol
Exact Mass423.06
IUPAC Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC1(C)COC1.I
InChIInChI=1S/C15H22ClN3O.HI/c1-3-17-14(19-9-15(2)10-20-11-15)18-8-12-4-6-13(16)7-5-12;/h4-7H,3,8-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyHFWDCVPIGVSROB-UHFFFAOYSA-N
XLogP3.05
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.73
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 111829117
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111829826
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111827528
1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111122367
2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111132322
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 111828869
1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
CID 111131622
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938023
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111132165
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244938
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131475

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide (CID 111827490) is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1)NCC1(C)COC1.I.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HFWDCVPIGVSROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O.HI/c1-3-17-14(19-9-15(2)10-20-11-15)18-8-12-4-6-13(16)7-5-12;/h4-7H,3,8-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 423.73 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111827490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).