1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

C17H29FN4O — CID 111678088

IUPAC1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCC(C)Oc1ccc(F)cc1)NCC(C)(C)N(C)C
InChIInChI=1S/C17H29FN4O/c1-13(23-15-9-7-14(18)8-10-15)11-20-16(19-4)21-12-17(2,3)22(5)6/h7-10,13H,11-12H2,1-6H3,(H2,19,20,21)
InChIKeyKTCHHOCWRQSLKL-UHFFFAOYSA-N
MW324.44 g/mol
LogP2.10
Rot. Bonds7

About 1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111678088) has the molecular formula C17H29FN4O and a molecular weight of 324.44 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111678088
Molecular FormulaC17H29FN4O
Molecular Weight324.44 g/mol
Exact Mass324.23
IUPAC Name1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCC(C)Oc1ccc(F)cc1)NCC(C)(C)N(C)C
InChIInChI=1S/C17H29FN4O/c1-13(23-15-9-7-14(18)8-10-15)11-20-16(19-4)21-12-17(2,3)22(5)6/h7-10,13H,11-12H2,1-6H3,(H2,19,20,21)
InChIKeyKTCHHOCWRQSLKL-UHFFFAOYSA-N
XLogP2.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111493678
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682643
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111678080
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111678242
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111678241
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111988988
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678220
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111497509
1-[2-(4-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494395
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111677880
methyl 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111678437
1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111678050

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (CID 111678088) is 1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(/NCC(C)Oc1ccc(F)cc1)NCC(C)(C)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is KTCHHOCWRQSLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4O/c1-13(23-15-9-7-14(18)8-10-15)11-20-16(19-4)21-12-17(2,3)22(5)6/h7-10,13H,11-12H2,1-6H3,(H2,19,20,21).
What are the key properties of 1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 324.44 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111678088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).