1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine

C18H27FN6 — CID 111904243

IUPAC1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCC(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C18H27FN6/c1-20-18(21-10-4-12-25-13-5-11-23-25)22-14-17(24(2)3)15-6-8-16(19)9-7-15/h5-9,11,13,17H,4,10,12,14H2,1-3H3,(H2,20,21,22)
InChIKeyWGNPCIVVVGWFPZ-UHFFFAOYSA-N
MW346.45 g/mol
LogP1.88
Rot. Bonds8

About 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine

1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111904243) has the molecular formula C18H27FN6 and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111904243
Molecular FormulaC18H27FN6
Molecular Weight346.45 g/mol
Exact Mass346.23
IUPAC Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCC(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C18H27FN6/c1-20-18(21-10-4-12-25-13-5-11-23-25)22-14-17(24(2)3)15-6-8-16(19)9-7-15/h5-9,11,13,17H,4,10,12,14H2,1-3H3,(H2,20,21,22)
InChIKeyWGNPCIVVVGWFPZ-UHFFFAOYSA-N
XLogP1.88
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.88
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'}

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Related Compounds

1-[2-(diethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904245
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684171
1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905804
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894724
2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904512
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402244
1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111151724
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111248700
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795489
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111392835
2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111999842
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111888866

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111904243) is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine is C/N=C(\NCCCn1cccn1)NCC(c1ccc(F)cc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is WGNPCIVVVGWFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN6/c1-20-18(21-10-4-12-25-13-5-11-23-25)22-14-17(24(2)3)15-6-8-16(19)9-7-15/h5-9,11,13,17H,4,10,12,14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 346.45 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111904243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).