1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine

C15H24IN3O2 — CID 111226993

IUPAC1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine
SMILESCCCN/C(=N/CC(O)COc1ccc(I)cc1)NCC
InChIInChI=1S/C15H24IN3O2/c1-3-9-18-15(17-4-2)19-10-13(20)11-21-14-7-5-12(16)6-8-14/h5-8,13,20H,3-4,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyBLTNHSVFMFKKFG-UHFFFAOYSA-N
MW405.28 g/mol
LogP2.00
Rot. Bonds8

About 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine

1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine (PubChem CID 111226993) has the molecular formula C15H24IN3O2 and a molecular weight of 405.28 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine
PubChem CID111226993
Molecular FormulaC15H24IN3O2
Molecular Weight405.28 g/mol
Exact Mass405.09
IUPAC Name1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine
SMILESCCCN/C(=N/CC(O)COc1ccc(I)cc1)NCC
InChIInChI=1S/C15H24IN3O2/c1-3-9-18-15(17-4-2)19-10-13(20)11-21-14-7-5-12(16)6-8-14/h5-8,13,20H,3-4,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyBLTNHSVFMFKKFG-UHFFFAOYSA-N
XLogP2.00
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110975748
1-cyclopropyl-3-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide
CID 110988978
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417508
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200055
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415199
2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(3-methylbutyl)guanidine
CID 111097317
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537
1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406334
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386683
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-propylguanidine
CID 111497477
1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide
CID 111097338
1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine
CID 111180751

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine (CID 111226993) is 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine is CCCN/C(=N/CC(O)COc1ccc(I)cc1)NCC.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine?
The InChIKey is BLTNHSVFMFKKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24IN3O2/c1-3-9-18-15(17-4-2)19-10-13(20)11-21-14-7-5-12(16)6-8-14/h5-8,13,20H,3-4,9-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine?
1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine has a molecular weight of 405.28 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine is sourced from PubChem (CID 111226993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).