2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide

C15H23ClIN3O — CID 111820455

IUPAC2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
SMILESCC(C/N=C(\N)NCC1CCC1)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C15H22ClN3O.HI/c1-11(20-14-7-5-13(16)6-8-14)9-18-15(17)19-10-12-3-2-4-12;/h5-8,11-12H,2-4,9-10H2,1H3,(H3,17,18,19);1H
InChIKeyMBZQOABDIFBKBA-UHFFFAOYSA-N
MW423.73 g/mol
LogP3.43
Rot. Bonds6

About 2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide

2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide (PubChem CID 111820455) has the molecular formula C15H23ClIN3O and a molecular weight of 423.73 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
PubChem CID111820455
Molecular FormulaC15H23ClIN3O
Molecular Weight423.73 g/mol
Exact Mass423.06
IUPAC Name2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
SMILESCC(C/N=C(\N)NCC1CCC1)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C15H22ClN3O.HI/c1-11(20-14-7-5-13(16)6-8-14)9-18-15(17)19-10-12-3-2-4-12;/h5-8,11-12H,2-4,9-10H2,1H3,(H3,17,18,19);1H
InChIKeyMBZQOABDIFBKBA-UHFFFAOYSA-N
XLogP3.43
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.73
LogP ≤ 53.43
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

2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine
CID 111821490
2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111680239
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111801107
2-(4-chlorophenoxy)-N-(cyclohexylmethyl)propanamide
CID 133164152
1-(cyclobutylmethyl)-2-(3-methyl-2-phenylbutyl)guanidine
CID 111069108
1-(cyclobutylmethyl)-2-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111056450
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111510678
2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine
CID 111752836
1-(cyclobutylmethyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111081895
1-(2-methoxyethyl)-2-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111465520
1-(cyclobutylmethyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111082633
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111680557

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide (CID 111820455) is 2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide is CC(C/N=C(\N)NCC1CCC1)Oc1ccc(Cl)cc1.I.
What is the InChIKey of 2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The InChIKey is MBZQOABDIFBKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O.HI/c1-11(20-14-7-5-13(16)6-8-14)9-18-15(17)19-10-12-3-2-4-12;/h5-8,11-12H,2-4,9-10H2,1H3,(H3,17,18,19);1H.
What are the key properties of 2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide has a molecular weight of 423.73 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111820455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).