1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide

C23H34IN3O3 — CID 111641513

IUPAC1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)NCc1cccc(OCCOC)c1.I
InChIInChI=1S/C23H33N3O3.HI/c1-18(20-8-10-21(28-4)11-9-20)12-13-25-23(24-2)26-17-19-6-5-7-22(16-19)29-15-14-27-3;/h5-11,16,18H,12-15,17H2,1-4H3,(H2,24,25,26);1H
InChIKeyZRRXRKIMYLEVFM-UHFFFAOYSA-N
MW527.45 g/mol
LogP4.20
Rot. Bonds11

About 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide

1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide (PubChem CID 111641513) has the molecular formula C23H34IN3O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
PubChem CID111641513
Molecular FormulaC23H34IN3O3
Molecular Weight527.45 g/mol
Exact Mass527.16
IUPAC Name1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)NCc1cccc(OCCOC)c1.I
InChIInChI=1S/C23H33N3O3.HI/c1-18(20-8-10-21(28-4)11-9-20)12-13-25-23(24-2)26-17-19-6-5-7-22(16-19)29-15-14-27-3;/h5-11,16,18H,12-15,17H2,1-4H3,(H2,24,25,26);1H
InChIKeyZRRXRKIMYLEVFM-UHFFFAOYSA-N
XLogP4.20
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 54.20
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641514
N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111641123
1-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640845
1-[(3-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640545
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641162
N-[2-(dimethylamino)ethyl]-3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111641783
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111641750
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641368
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
1-[(3-chlorophenyl)methyl]-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111176660
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640574
1-[[2-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641366

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide (CID 111641513) is 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCC(C)c1ccc(OC)cc1)NCc1cccc(OCCOC)c1.I.
What is the InChIKey of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZRRXRKIMYLEVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.HI/c1-18(20-8-10-21(28-4)11-9-20)12-13-25-23(24-2)26-17-19-6-5-7-22(16-19)29-15-14-27-3;/h5-11,16,18H,12-15,17H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111641513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).