1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide

C16H28ClIN4O — CID 111680497

IUPAC1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)C)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C16H27ClN4O.HI/c1-13(22-15-8-6-14(17)7-9-15)12-20-16(18-2)19-10-5-11-21(3)4;/h6-9,13H,5,10-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyKUUJCTRUGFGWMO-UHFFFAOYSA-N
MW454.78 g/mol
LogP2.84
Rot. Bonds8

About 1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide

1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111680497) has the molecular formula C16H28ClIN4O and a molecular weight of 454.78 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
PubChem CID111680497
Molecular FormulaC16H28ClIN4O
Molecular Weight454.78 g/mol
Exact Mass454.10
IUPAC Name1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)C)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C16H27ClN4O.HI/c1-13(22-15-8-6-14(17)7-9-15)12-20-16(18-2)19-10-5-11-21(3)4;/h6-9,13H,5,10-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyKUUJCTRUGFGWMO-UHFFFAOYSA-N
XLogP2.84
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.78
LogP ≤ 52.84
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

2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111680429
1-[3-(dimethylamino)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681479
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
1-[2-(4-chlorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111680511
1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680831
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111680392
3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111680735
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111680751
1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111787982
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111680705
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111680488

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide (CID 111680497) is 1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C)C)NCC(C)Oc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is KUUJCTRUGFGWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O.HI/c1-13(22-15-8-6-14(17)7-9-15)12-20-16(18-2)19-10-5-11-21(3)4;/h6-9,13H,5,10-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide?
1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 454.78 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111680497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).