2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

C21H39IN4O — CID 111945264

IUPAC2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(CC)CC)NCCCCOCC.I
InChIInChI=1S/C21H38N4O.HI/c1-5-22-21(23-15-11-12-16-26-8-4)24-17-19-13-9-10-14-20(19)18-25(6-2)7-3;/h9-10,13-14H,5-8,11-12,15-18H2,1-4H3,(H2,22,23,24);1H
InChIKeyWBRHRQFYBFLHPT-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.02
Rot. Bonds13

About 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (PubChem CID 111945264) has the molecular formula C21H39IN4O and a molecular weight of 490.47 g/mol. Its IUPAC name is 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
PubChem CID111945264
Molecular FormulaC21H39IN4O
Molecular Weight490.47 g/mol
Exact Mass490.22
IUPAC Name2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(CC)CC)NCCCCOCC.I
InChIInChI=1S/C21H38N4O.HI/c1-5-22-21(23-15-11-12-16-26-8-4)24-17-19-13-9-10-14-20(19)18-25(6-2)7-3;/h9-10,13-14H,5-8,11-12,15-18H2,1-4H3,(H2,22,23,24);1H
InChIKeyWBRHRQFYBFLHPT-UHFFFAOYSA-N
XLogP4.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.02
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethylguanidine
CID 111390527
1-(4-ethoxybutyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264882
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881411
1-(4-ethoxybutyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555680
1-(cyclopropylmethyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111867515
1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111239554
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945715
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847454
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111221751
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111224826
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111946248

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (CID 111945264) is 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN(CC)CC)NCCCCOCC.I.
What is the InChIKey of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The InChIKey is WBRHRQFYBFLHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O.HI/c1-5-22-21(23-15-11-12-16-26-8-4)24-17-19-13-9-10-14-20(19)18-25(6-2)7-3;/h9-10,13-14H,5-8,11-12,15-18H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide has a molecular weight of 490.47 g/mol, XLogP of 4.02, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111945264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).