2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine

C22H32N4O — CID 111417587

IUPAC2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CN(C)C)cc1)NCCCOc1ccccc1
InChIInChI=1S/C22H32N4O/c1-4-23-22(24-15-8-16-27-21-9-6-5-7-10-21)25-17-19-11-13-20(14-12-19)18-26(2)3/h5-7,9-14H,4,8,15-18H2,1-3H3,(H2,23,24,25)
InChIKeyRIZIBZWUIFLXLX-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.27
Rot. Bonds10

About 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine (PubChem CID 111417587) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine
PubChem CID111417587
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CN(C)C)cc1)NCCCOc1ccccc1
InChIInChI=1S/C22H32N4O/c1-4-23-22(24-15-8-16-27-21-9-6-5-7-10-21)25-17-19-11-13-20(14-12-19)18-26(2)3/h5-7,9-14H,4,8,15-18H2,1-3H3,(H2,23,24,25)
InChIKeyRIZIBZWUIFLXLX-UHFFFAOYSA-N
XLogP3.27
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.27
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-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111006219
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128268
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976212
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111404953
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417594
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111006003
1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110926802
2-benzyl-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110952614
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692803
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111004957
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111221869

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine?
The IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine (CID 111417587) is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine?
The canonical SMILES for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine is CCN/C(=N\Cc1ccc(CN(C)C)cc1)NCCCOc1ccccc1.
What is the InChIKey of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine?
The InChIKey is RIZIBZWUIFLXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-4-23-22(24-15-8-16-27-21-9-6-5-7-10-21)25-17-19-11-13-20(14-12-19)18-26(2)3/h5-7,9-14H,4,8,15-18H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine?
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine has a molecular weight of 368.53 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111417587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).