2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine

C21H26N4O2 — CID 109461262

IUPAC2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H26N4O2/c1-3-23-21(24-16-18-10-8-17(15-22)9-11-18)25-19-6-4-7-20(14-19)27-13-5-12-26-2/h4,6-11,14H,3,5,12-13,16H2,1-2H3,(H2,23,24,25)
InChIKeyROGCCQBEPJDSET-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.55
Rot. Bonds9

About 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine

2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine (PubChem CID 109461262) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
PubChem CID109461262
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H26N4O2/c1-3-23-21(24-16-18-10-8-17(15-22)9-11-18)25-19-6-4-7-20(14-19)27-13-5-12-26-2/h4,6-11,14H,3,5,12-13,16H2,1-2H3,(H2,23,24,25)
InChIKeyROGCCQBEPJDSET-UHFFFAOYSA-N
XLogP3.55
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460644
methyl N-[4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]phenyl]carbamate
CID 109460588
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 109460557
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461990
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460936
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 109460234
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462209
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109461339
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460627
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109460938
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109460651

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine (CID 109461262) is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine is CCN/C(=N\Cc1ccc(C#N)cc1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The InChIKey is ROGCCQBEPJDSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-3-23-21(24-16-18-10-8-17(15-22)9-11-18)25-19-6-4-7-20(14-19)27-13-5-12-26-2/h4,6-11,14H,3,5,12-13,16H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine has a molecular weight of 366.47 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine is sourced from PubChem (CID 109461262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).