1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide

C17H30IN3O2 — CID 110973632

IUPAC1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1cccc(OCC(C)C)c1.I
InChIInChI=1S/C17H29N3O2.HI/c1-14(2)13-22-16-8-5-7-15(11-16)12-20-17(18-3)19-9-6-10-21-4;/h5,7-8,11,14H,6,9-10,12-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyARFQRGONPDBSQZ-UHFFFAOYSA-N
MW435.35 g/mol
LogP3.04
Rot. Bonds9

About 1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide

1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110973632) has the molecular formula C17H30IN3O2 and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID110973632
Molecular FormulaC17H30IN3O2
Molecular Weight435.35 g/mol
Exact Mass435.14
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1cccc(OCC(C)C)c1.I
InChIInChI=1S/C17H29N3O2.HI/c1-14(2)13-22-16-8-5-7-15(11-16)12-20-17(18-3)19-9-6-10-21-4;/h5,7-8,11,14H,6,9-10,12-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyARFQRGONPDBSQZ-UHFFFAOYSA-N
XLogP3.04
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
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-(3-methoxypropyl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 110973103
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401137
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973110
2-[3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 110973106
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402223
1-(3-methoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973114
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
2-methyl-1-[[3-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941093
2-methyl-1-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111082188
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111653371
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide (CID 110973632) is 1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOC)NCc1cccc(OCC(C)C)c1.I.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ARFQRGONPDBSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2.HI/c1-14(2)13-22-16-8-5-7-15(11-16)12-20-17(18-3)19-9-6-10-21-4;/h5,7-8,11,14H,6,9-10,12-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?
1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110973632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).