1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide

C16H28IN3O2 — CID 111127351

IUPAC1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccc(OC)cc1)NC(C)C.I
InChIInChI=1S/C16H27N3O2.HI/c1-5-17-16(19-13(2)3)18-11-6-12-21-15-9-7-14(20-4)8-10-15;/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyGIBHKROJEBJCHT-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.05
Rot. Bonds8

About 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111127351) has the molecular formula C16H28IN3O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111127351
Molecular FormulaC16H28IN3O2
Molecular Weight421.32 g/mol
Exact Mass421.12
IUPAC Name1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccc(OC)cc1)NC(C)C.I
InChIInChI=1S/C16H27N3O2.HI/c1-5-17-16(19-13(2)3)18-11-6-12-21-15-9-7-14(20-4)8-10-15;/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyGIBHKROJEBJCHT-UHFFFAOYSA-N
XLogP3.05
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.05
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-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111791996
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-propan-2-ylguanidine
CID 111791997
1-cyclopentyl-3-ethyl-2-[3-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 110989774
2-[2-(4-bromophenoxy)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126105
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine
CID 111772018
1-butan-2-yl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110943993
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345974
N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111125900
1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001632
1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127121
1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111124532
1-ethyl-3-propan-2-yl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834610

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide (CID 111127351) is 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\CCCOc1ccc(OC)cc1)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is GIBHKROJEBJCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.HI/c1-5-17-16(19-13(2)3)18-11-6-12-21-15-9-7-14(20-4)8-10-15;/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 421.32 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111127351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).