1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

C17H30IN3O3 — CID 111605168

IUPAC1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCCOC)cc1)NCC(C)(C)OC.I
InChIInChI=1S/C17H29N3O3.HI/c1-17(2,22-5)13-20-16(18-3)19-12-14-6-8-15(9-7-14)23-11-10-21-4;/h6-9H,10-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyZJNVSCGVLHSNBK-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.42
Rot. Bonds9

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

1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111605168) has the molecular formula C17H30IN3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111605168
Molecular FormulaC17H30IN3O3
Molecular Weight451.35 g/mol
Exact Mass451.13
IUPAC Name1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCCOC)cc1)NCC(C)(C)OC.I
InChIInChI=1S/C17H29N3O3.HI/c1-17(2,22-5)13-20-16(18-3)19-12-14-6-8-15(9-7-14)23-11-10-21-4;/h6-9H,10-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyZJNVSCGVLHSNBK-UHFFFAOYSA-N
XLogP2.42
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.42
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-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940455
4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873230
N-ethyl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111607541
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258280
N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111605828
N-[4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111605032
1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111608477
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111605624
1-[[3-(methoxymethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111605662
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111605081
1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111692757
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111605247

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (CID 111605168) is 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(OCCOC)cc1)NCC(C)(C)OC.I.
What is the InChIKey of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is ZJNVSCGVLHSNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3.HI/c1-17(2,22-5)13-20-16(18-3)19-12-14-6-8-15(9-7-14)23-11-10-21-4;/h6-9H,10-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111605168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).