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

C21H29ClN4O — CID 111358486

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCCc1cccc(Cl)c1
InChIInChI=1S/C21H29ClN4O/c1-3-23-21(25-12-11-17-5-4-6-19(22)15-17)26-16-18-7-9-20(10-8-18)24-13-14-27-2/h4-10,15,24H,3,11-14,16H2,1-2H3,(H2,23,25,26)
InChIKeyGTUHYFQELKBIRR-UHFFFAOYSA-N
MW388.94 g/mol
LogP3.70
Rot. Bonds10

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

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine (PubChem CID 111358486) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
PubChem CID111358486
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCCc1cccc(Cl)c1
InChIInChI=1S/C21H29ClN4O/c1-3-23-21(25-12-11-17-5-4-6-19(22)15-17)26-16-18-7-9-20(10-8-18)24-13-14-27-2/h4-10,15,24H,3,11-14,16H2,1-2H3,(H2,23,25,26)
InChIKeyGTUHYFQELKBIRR-UHFFFAOYSA-N
XLogP3.70
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.70
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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111177240
3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631941
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111199058
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111176690
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111358024
1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249936
1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111357504
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111358042
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111358223
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932363
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111357626

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine (CID 111358486) is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(NCCOC)cc1)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine?
The InChIKey is GTUHYFQELKBIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O/c1-3-23-21(25-12-11-17-5-4-6-19(22)15-17)26-16-18-7-9-20(10-8-18)24-13-14-27-2/h4-10,15,24H,3,11-14,16H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine?
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine has a molecular weight of 388.94 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine is sourced from PubChem (CID 111358486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).