2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C25H35IN4O3 — CID 111179372

IUPAC2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1cccc(OC(C#N)CC)c1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C25H34N4O3.HI/c1-4-22(17-26)32-24-9-6-8-21(16-24)19-29-25(27-14-7-15-31-5-2)28-18-20-10-12-23(30-3)13-11-20;/h6,8-13,16,22H,4-5,7,14-15,18-19H2,1-3H3,(H2,27,28,29);1H
InChIKeyAMXUZDAQWIHQCG-UHFFFAOYSA-N
MW566.48 g/mol
LogP4.66
Rot. Bonds13

About 2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111179372) has the molecular formula C25H35IN4O3 and a molecular weight of 566.48 g/mol. Its IUPAC name is 2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111179372
Molecular FormulaC25H35IN4O3
Molecular Weight566.48 g/mol
Exact Mass566.18
IUPAC Name2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1cccc(OC(C#N)CC)c1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C25H34N4O3.HI/c1-4-22(17-26)32-24-9-6-8-21(16-24)19-29-25(27-14-7-15-31-5-2)28-18-20-10-12-23(30-3)13-11-20;/h6,8-13,16,22H,4-5,7,14-15,18-19H2,1-3H3,(H2,27,28,29);1H
InChIKeyAMXUZDAQWIHQCG-UHFFFAOYSA-N
XLogP4.66
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111123545
2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine
CID 111123546
3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 110926823
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925126
1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111439325
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 110926811
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925104
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111414842
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110925862
2-[(1-benzylpyrazol-4-yl)methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine
CID 110925622
3-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111456460

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111179372) is 2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1cccc(OC(C#N)CC)c1)NCc1ccc(OC)cc1.I.
What is the InChIKey of 2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AMXUZDAQWIHQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3.HI/c1-4-22(17-26)32-24-9-6-8-21(16-24)19-29-25(27-14-7-15-31-5-2)28-18-20-10-12-23(30-3)13-11-20;/h6,8-13,16,22H,4-5,7,14-15,18-19H2,1-3H3,(H2,27,28,29);1H.
What are the key properties of 2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 566.48 g/mol, XLogP of 4.66, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111179372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).