1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine

C21H37ClN4O2 — CID 111323856

IUPAC1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N/C)NCCCCOCCOC)c1ccccc1Cl
InChIInChI=1S/C21H37ClN4O2/c1-5-26(6-2)20(18-11-7-8-12-19(18)22)17-25-21(23-3)24-13-9-10-14-28-16-15-27-4/h7-8,11-12,20H,5-6,9-10,13-17H2,1-4H3,(H2,23,24,25)
InChIKeyWHVCAFJCACSQAM-UHFFFAOYSA-N
MW413.01 g/mol
LogP3.33
Rot. Bonds14

About 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine

1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine (PubChem CID 111323856) has the molecular formula C21H37ClN4O2 and a molecular weight of 413.01 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
PubChem CID111323856
Molecular FormulaC21H37ClN4O2
Molecular Weight413.01 g/mol
Exact Mass412.26
IUPAC Name1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N/C)NCCCCOCCOC)c1ccccc1Cl
InChIInChI=1S/C21H37ClN4O2/c1-5-26(6-2)20(18-11-7-8-12-19(18)22)17-25-21(23-3)24-13-9-10-14-28-16-15-27-4/h7-8,11-12,20H,5-6,9-10,13-17H2,1-4H3,(H2,23,24,25)
InChIKeyWHVCAFJCACSQAM-UHFFFAOYSA-N
XLogP3.33
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.01
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515957
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111323884
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111323960
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111323959
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111324035
1-[2-(diethylamino)-2-phenylethyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111010701
N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111323978
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405818
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111323876
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 109410123
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111323850
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 109410122

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine (CID 111323856) is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine is CCN(CC)C(CN/C(=N/C)NCCCCOCCOC)c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine?
The InChIKey is WHVCAFJCACSQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClN4O2/c1-5-26(6-2)20(18-11-7-8-12-19(18)22)17-25-21(23-3)24-13-9-10-14-28-16-15-27-4/h7-8,11-12,20H,5-6,9-10,13-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine?
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine has a molecular weight of 413.01 g/mol, XLogP of 3.33, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine is sourced from PubChem (CID 111323856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).