2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine

C20H36N4O — CID 111221751

IUPAC2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(CN(CC)CC)c1)NCCCOCC
InChIInChI=1S/C20H36N4O/c1-5-21-20(22-13-10-14-25-8-4)23-16-18-11-9-12-19(15-18)17-24(6-2)7-3/h9,11-12,15H,5-8,10,13-14,16-17H2,1-4H3,(H2,21,22,23)
InChIKeyZYAICKFSYHKKGE-UHFFFAOYSA-N
MW348.54 g/mol
LogP3.01
Rot. Bonds12

About 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine

2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine (PubChem CID 111221751) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
PubChem CID111221751
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(CN(CC)CC)c1)NCCCOCC
InChIInChI=1S/C20H36N4O/c1-5-21-20(22-13-10-14-25-8-4)23-16-18-11-9-12-19(15-18)17-24(6-2)7-3/h9,11-12,15H,5-8,10,13-14,16-17H2,1-4H3,(H2,21,22,23)
InChIKeyZYAICKFSYHKKGE-UHFFFAOYSA-N
XLogP3.01
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222219
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896807
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222218
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946171
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406976
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111222951
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111222028
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111222291
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946170
1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111224265

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The IUPAC name of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine (CID 111221751) is 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The canonical SMILES for 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine is CCN/C(=N\Cc1cccc(CN(CC)CC)c1)NCCCOCC.
What is the InChIKey of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The InChIKey is ZYAICKFSYHKKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-5-21-20(22-13-10-14-25-8-4)23-16-18-11-9-12-19(15-18)17-24(6-2)7-3/h9,11-12,15H,5-8,10,13-14,16-17H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine has a molecular weight of 348.54 g/mol, XLogP of 3.01, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111221751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).