1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide

C20H36IN3O3 — CID 111406772

IUPAC1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCc1ccccc1OCCC(C)C.I
InChIInChI=1S/C20H35N3O3.HI/c1-17(2)10-13-26-19-9-6-5-8-18(19)16-23-20(21-3)22-11-7-12-25-15-14-24-4;/h5-6,8-9,17H,7,10-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyIXWVRNKVNJDOSX-UHFFFAOYSA-N
MW493.43 g/mol
LogP3.45
Rot. Bonds13

About 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111406772) has the molecular formula C20H36IN3O3 and a molecular weight of 493.43 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111406772
Molecular FormulaC20H36IN3O3
Molecular Weight493.43 g/mol
Exact Mass493.18
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCc1ccccc1OCCC(C)C.I
InChIInChI=1S/C20H35N3O3.HI/c1-17(2)10-13-26-19-9-6-5-8-18(19)16-23-20(21-3)22-11-7-12-25-15-14-24-4;/h5-6,8-9,17H,7,10-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyIXWVRNKVNJDOSX-UHFFFAOYSA-N
XLogP3.45
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 53.45
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-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111222465
1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111776695
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111406560
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111577749
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111405168
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111406229
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406190
1-[(2-cyclopentyloxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973174
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360528
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138850
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405711

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide (CID 111406772) is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCc1ccccc1OCCC(C)C.I.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IXWVRNKVNJDOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3.HI/c1-17(2)10-13-26-19-9-6-5-8-18(19)16-23-20(21-3)22-11-7-12-25-15-14-24-4;/h5-6,8-9,17H,7,10-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide?
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 493.43 g/mol, XLogP of 3.45, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111406772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).