1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide

C16H27ClIN3O2 — CID 111293672

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCOCCOC)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C16H26ClN3O2.HI/c1-4-18-16(19-9-10-22-12-11-21-3)20(2)13-14-5-7-15(17)8-6-14;/h5-8H,4,9-13H2,1-3H3,(H,18,19);1H
InChIKeyBLFQUPNPPNVCBN-UHFFFAOYSA-N
MW455.77 g/mol
LogP3.02
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide (PubChem CID 111293672) has the molecular formula C16H27ClIN3O2 and a molecular weight of 455.77 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
PubChem CID111293672
Molecular FormulaC16H27ClIN3O2
Molecular Weight455.77 g/mol
Exact Mass455.08
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCOCCOC)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C16H26ClN3O2.HI/c1-4-18-16(19-9-10-22-12-11-21-3)20(2)13-14-5-7-15(17)8-6-14;/h5-8H,4,9-13H2,1-3H3,(H,18,19);1H
InChIKeyBLFQUPNPPNVCBN-UHFFFAOYSA-N
XLogP3.02
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.77
LogP ≤ 53.02
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine
CID 111292945
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289151
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111306903
3-ethyl-2-(2-methoxyethyl)-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289253
1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111293203
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
CID 111288072
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(3-methoxypropyl)-1-methylguanidine;hydroiodide
CID 111305968
1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine
CID 111294289
3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111293828
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273436
3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine
CID 111307732

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide (CID 111293672) is 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CCOCCOC)N(C)Cc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is BLFQUPNPPNVCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O2.HI/c1-4-18-16(19-9-10-22-12-11-21-3)20(2)13-14-5-7-15(17)8-6-14;/h5-8H,4,9-13H2,1-3H3,(H,18,19);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 455.77 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111293672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).