1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide

C23H29IN4O2 — CID 111682705

IUPAC1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccc2ccccc12)NCC(C)Oc1ccccc1OC.I
InChIInChI=1S/C23H28N4O2.HI/c1-4-24-23(26-15-17(2)29-22-12-8-7-11-21(22)28-3)27-16-20-19-10-6-5-9-18(19)13-14-25-20;/h5-14,17H,4,15-16H2,1-3H3,(H2,24,26,27);1H
InChIKeyPKIYFDGQIHBDLH-UHFFFAOYSA-N
MW520.42 g/mol
LogP4.38
Rot. Bonds8

About 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide

1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111682705) has the molecular formula C23H29IN4O2 and a molecular weight of 520.42 g/mol. Its IUPAC name is 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
PubChem CID111682705
Molecular FormulaC23H29IN4O2
Molecular Weight520.42 g/mol
Exact Mass520.13
IUPAC Name1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccc2ccccc12)NCC(C)Oc1ccccc1OC.I
InChIInChI=1S/C23H28N4O2.HI/c1-4-24-23(26-15-17(2)29-22-12-8-7-11-21(22)28-3)27-16-20-19-10-6-5-9-18(19)13-14-25-20;/h5-14,17H,4,15-16H2,1-3H3,(H2,24,26,27);1H
InChIKeyPKIYFDGQIHBDLH-UHFFFAOYSA-N
XLogP4.38
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-[2-(2-methoxyphenoxy)propyl]-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111682923
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111683323
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111683168
1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215669
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111683387
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111683576
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111683345
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683008
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683006
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111683015
1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682321

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111682705) is 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1nccc2ccccc12)NCC(C)Oc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is PKIYFDGQIHBDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.HI/c1-4-24-23(26-15-17(2)29-22-12-8-7-11-21(22)28-3)27-16-20-19-10-6-5-9-18(19)13-14-25-20;/h5-14,17H,4,15-16H2,1-3H3,(H2,24,26,27);1H.
What are the key properties of 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111682705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).