1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

C15H26IN3O — CID 75421270

IUPAC1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)N(C)C.I
InChIInChI=1S/C15H25N3O.HI/c1-13(14-9-6-5-7-10-14)19-12-8-11-17-15(16-2)18(3)4;/h5-7,9-10,13H,8,11-12H2,1-4H3,(H,16,17);1H
InChIKeyAGXPTJQEBCVCQQ-UHFFFAOYSA-N
MW391.30 g/mol
LogP2.91
Rot. Bonds6

About 1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 75421270) has the molecular formula C15H26IN3O and a molecular weight of 391.30 g/mol. Its IUPAC name is 1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID75421270
Molecular FormulaC15H26IN3O
Molecular Weight391.30 g/mol
Exact Mass391.11
IUPAC Name1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)N(C)C.I
InChIInChI=1S/C15H25N3O.HI/c1-13(14-9-6-5-7-10-14)19-12-8-11-17-15(16-2)18(3)4;/h5-7,9-10,13H,8,11-12H2,1-4H3,(H,16,17);1H
InChIKeyAGXPTJQEBCVCQQ-UHFFFAOYSA-N
XLogP2.91
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111160314
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 109422828
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403007
2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111840108
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111400411
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403869
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111353387

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 75421270) is 1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is C/N=C(/NCCCOC(C)c1ccccc1)N(C)C.I.
What is the InChIKey of 1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is AGXPTJQEBCVCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.HI/c1-13(14-9-6-5-7-10-14)19-12-8-11-17-15(16-2)18(3)4;/h5-7,9-10,13H,8,11-12H2,1-4H3,(H,16,17);1H.
What are the key properties of 1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 391.30 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 75421270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).