1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine

C21H28ClN3O2 — CID 111176834

IUPAC1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine
SMILESCCOCCOCc1cccc(CN/C(=N/C)NCc2cccc(Cl)c2)c1
InChIInChI=1S/C21H28ClN3O2/c1-3-26-10-11-27-16-19-8-4-6-17(12-19)14-24-21(23-2)25-15-18-7-5-9-20(22)13-18/h4-9,12-13H,3,10-11,14-16H2,1-2H3,(H2,23,24,25)
InChIKeyLRSXQTMQJZOEBB-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.76
Rot. Bonds10

About 1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine

1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111176834) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111176834
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine
SMILESCCOCCOCc1cccc(CN/C(=N/C)NCc2cccc(Cl)c2)c1
InChIInChI=1S/C21H28ClN3O2/c1-3-26-10-11-27-16-19-8-4-6-17(12-19)14-24-21(23-2)25-15-18-7-5-9-20(22)13-18/h4-9,12-13H,3,10-11,14-16H2,1-2H3,(H2,23,24,25)
InChIKeyLRSXQTMQJZOEBB-UHFFFAOYSA-N
XLogP3.76
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.76
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

1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110915556
1-tert-butyl-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965334
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229435
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406632
1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111843436
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357537
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706958
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111865279
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659621
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852125
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582
1-[(3-chlorophenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111176994

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine (CID 111176834) is 1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine is CCOCCOCc1cccc(CN/C(=N/C)NCc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is LRSXQTMQJZOEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-3-26-10-11-27-16-19-8-4-6-17(12-19)14-24-21(23-2)25-15-18-7-5-9-20(22)13-18/h4-9,12-13H,3,10-11,14-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine?
1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 389.93 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111176834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).