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

C23H30N4O3 — CID 111123546

IUPAC2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1cccc(OCC#N)c1)NCc1ccc(OC)cc1
InChIInChI=1S/C23H30N4O3/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)
InChIKeyNAUAKBAEIOSMTO-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.26
Rot. Bonds12

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

2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 111123546) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine
PubChem CID111123546
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1cccc(OCC#N)c1)NCc1ccc(OC)cc1
InChIInChI=1S/C23H30N4O3/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)
InChIKeyNAUAKBAEIOSMTO-UHFFFAOYSA-N
XLogP3.26
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.26
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'}

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Related Compounds

2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111123545
2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111179372
3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 110926823
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918
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
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183317
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925104
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 110926811
1-(3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111222977
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111414842

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine (CID 111123546) is 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1cccc(OCC#N)c1)NCc1ccc(OC)cc1.
What is the InChIKey of 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is NAUAKBAEIOSMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/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).
What are the key properties of 2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine?
2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 410.52 g/mol, XLogP of 3.26, 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 is sourced from PubChem (CID 111123546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).