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

C23H31IN4O3 — CID 111123545

IUPAC2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1cccc(OCC#N)c1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C23H30N4O3.HI/c1-3-29-14-5-13-25-23(26-17-19-8-10-21(28-2)11-9-19)27-18-20-6-4-7-22(16-20)30-15-12-24;/h4,6-11,16H,3,5,13-15,17-18H2,1-2H3,(H2,25,26,27);1H
InChIKeyCMCXSFZIWYCCGC-UHFFFAOYSA-N
MW538.43 g/mol
LogP3.88
Rot. Bonds12

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

2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111123545) has the molecular formula C23H31IN4O3 and a molecular weight of 538.43 g/mol. Its IUPAC name is 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111123545
Molecular FormulaC23H31IN4O3
Molecular Weight538.43 g/mol
Exact Mass538.14
IUPAC Name2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1cccc(OCC#N)c1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C23H30N4O3.HI/c1-3-29-14-5-13-25-23(26-17-19-8-10-21(28-2)11-9-19)27-18-20-6-4-7-22(16-20)30-15-12-24;/h4,6-11,16H,3,5,13-15,17-18H2,1-2H3,(H2,25,26,27);1H
InChIKeyCMCXSFZIWYCCGC-UHFFFAOYSA-N
XLogP3.88
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 53.88
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
CID 111123546
2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111179372
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925126
3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 110926823
1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111439325
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183317
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925104
1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111944362
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
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111123545) is 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1cccc(OCC#N)c1)NCc1ccc(OC)cc1.I.
What is the InChIKey of 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CMCXSFZIWYCCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.HI/c1-3-29-14-5-13-25-23(26-17-19-8-10-21(28-2)11-9-19)27-18-20-6-4-7-22(16-20)30-15-12-24;/h4,6-11,16H,3,5,13-15,17-18H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111123545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).