1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine

C14H21Cl2N3O — CID 111897065

IUPAC1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCCc1c(Cl)cccc1Cl
InChIInChI=1S/C14H21Cl2N3O/c1-3-20-10-9-19-14(17-2)18-8-7-11-12(15)5-4-6-13(11)16/h4-6H,3,7-10H2,1-2H3,(H2,17,18,19)
InChIKeyMALXBUSNUJYFDW-UHFFFAOYSA-N
MW318.25 g/mol
LogP2.74
Rot. Bonds7

About 1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine

1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine (PubChem CID 111897065) has the molecular formula C14H21Cl2N3O and a molecular weight of 318.25 g/mol. Its IUPAC name is 1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
PubChem CID111897065
Molecular FormulaC14H21Cl2N3O
Molecular Weight318.25 g/mol
Exact Mass317.11
IUPAC Name1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCCc1c(Cl)cccc1Cl
InChIInChI=1S/C14H21Cl2N3O/c1-3-20-10-9-19-14(17-2)18-8-7-11-12(15)5-4-6-13(11)16/h4-6H,3,7-10H2,1-2H3,(H2,17,18,19)
InChIKeyMALXBUSNUJYFDW-UHFFFAOYSA-N
XLogP2.74
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,6-dichlorophenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111407053
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111896597
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111578093
1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111883206
1-(2-ethoxyethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349597
1-(2-ethoxyethyl)-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198953
1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111944521
1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine
CID 111895481
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894728
1-(2-ethoxyethyl)-2-methyl-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111895474
3-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667924
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894153

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine (CID 111897065) is 1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine is CCOCCN/C(=N\C)NCCc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The InChIKey is MALXBUSNUJYFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N3O/c1-3-20-10-9-19-14(17-2)18-8-7-11-12(15)5-4-6-13(11)16/h4-6H,3,7-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine?
1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine has a molecular weight of 318.25 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111897065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).