2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C15H25ClIN3O2 — CID 111236352

IUPAC2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOc1cccc(Cl)c1)NC(C)COC.I
InChIInChI=1S/C15H24ClN3O2.HI/c1-4-17-15(19-12(2)11-20-3)18-8-9-21-14-7-5-6-13(16)10-14;/h5-7,10,12H,4,8-9,11H2,1-3H3,(H2,17,18,19);1H
InChIKeyNPHAJZGTJNKIHZ-UHFFFAOYSA-N
MW441.74 g/mol
LogP2.93
Rot. Bonds8

About 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111236352) has the molecular formula C15H25ClIN3O2 and a molecular weight of 441.74 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111236352
Molecular FormulaC15H25ClIN3O2
Molecular Weight441.74 g/mol
Exact Mass441.07
IUPAC Name2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOc1cccc(Cl)c1)NC(C)COC.I
InChIInChI=1S/C15H24ClN3O2.HI/c1-4-17-15(19-12(2)11-20-3)18-8-9-21-14-7-5-6-13(16)10-14;/h5-7,10,12H,4,8-9,11H2,1-3H3,(H2,17,18,19);1H
InChIKeyNPHAJZGTJNKIHZ-UHFFFAOYSA-N
XLogP2.93
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.74
LogP ≤ 52.93
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

1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110943608
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111791996
1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 116513759
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237125
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-propan-2-ylguanidine
CID 111791997
1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235210
1-[2-(3-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111513070
N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide
CID 110945734
N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111234768
1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 110926794
1-butan-2-yl-3-ethyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111545502
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237813

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111236352) is 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCOc1cccc(Cl)c1)NC(C)COC.I.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is NPHAJZGTJNKIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O2.HI/c1-4-17-15(19-12(2)11-20-3)18-8-9-21-14-7-5-6-13(16)10-14;/h5-7,10,12H,4,8-9,11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 441.74 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111236352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).