2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine

C20H27ClN4O — CID 111177240

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCc1ccc(NCCOC)cc1
InChIInChI=1S/C20H27ClN4O/c1-3-22-20(25-15-17-5-4-6-18(21)13-17)24-14-16-7-9-19(10-8-16)23-11-12-26-2/h4-10,13,23H,3,11-12,14-15H2,1-2H3,(H2,22,24,25)
InChIKeyURMPGVRITNDEOF-UHFFFAOYSA-N
MW374.92 g/mol
LogP3.65
Rot. Bonds9

About 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine (PubChem CID 111177240) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
PubChem CID111177240
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCc1ccc(NCCOC)cc1
InChIInChI=1S/C20H27ClN4O/c1-3-22-20(25-15-17-5-4-6-18(21)13-17)24-14-16-7-9-19(10-8-16)23-11-12-26-2/h4-10,13,23H,3,11-12,14-15H2,1-2H3,(H2,22,24,25)
InChIKeyURMPGVRITNDEOF-UHFFFAOYSA-N
XLogP3.65
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 53.65
H-Bond Donors ≤ 53
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

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111358486
1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249936
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111176640
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111175931
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111176022
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111176690
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411746
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111199058
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111690991
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111176829
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111130923

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine (CID 111177240) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cl)c1)NCc1ccc(NCCOC)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine?
The InChIKey is URMPGVRITNDEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O/c1-3-22-20(25-15-17-5-4-6-18(21)13-17)24-14-16-7-9-19(10-8-16)23-11-12-26-2/h4-10,13,23H,3,11-12,14-15H2,1-2H3,(H2,22,24,25).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine has a molecular weight of 374.92 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine is sourced from PubChem (CID 111177240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).