1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C21H28ClN3O4 — CID 111376760

IUPAC1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCOc1cccc(Cl)c1
InChIInChI=1S/C21H28ClN3O4/c1-5-23-21(24-9-10-29-17-8-6-7-16(22)13-17)25-14-15-11-18(26-2)20(28-4)19(12-15)27-3/h6-8,11-13H,5,9-10,14H2,1-4H3,(H2,23,24,25)
InChIKeyNPRZFJZLXAWANV-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.50
Rot. Bonds10

About 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111376760) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111376760
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCOc1cccc(Cl)c1
InChIInChI=1S/C21H28ClN3O4/c1-5-23-21(24-9-10-29-17-8-6-7-16(22)13-17)25-14-15-11-18(26-2)20(28-4)19(12-15)27-3/h6-8,11-13H,5,9-10,14H2,1-4H3,(H2,23,24,25)
InChIKeyNPRZFJZLXAWANV-UHFFFAOYSA-N
XLogP3.50
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111839371
1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377557
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377998
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111201438
2-benzyl-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110952614
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376250
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925
1-[2-(3-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111944851
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006712
1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377527

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111376760) is 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCOc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is NPRZFJZLXAWANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-5-23-21(24-9-10-29-17-8-6-7-16(22)13-17)25-14-15-11-18(26-2)20(28-4)19(12-15)27-3/h6-8,11-13H,5,9-10,14H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 421.93 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111376760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).