1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine

C20H30FN5O — CID 111968757

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine
SMILESCCC(CN/C(=N/C)NCCCn1nc(C)cc1C)Oc1ccccc1F
InChIInChI=1S/C20H30FN5O/c1-5-17(27-19-10-7-6-9-18(19)21)14-24-20(22-4)23-11-8-12-26-16(3)13-15(2)25-26/h6-7,9-10,13,17H,5,8,11-12,14H2,1-4H3,(H2,22,23,24)
InChIKeyHINIXZDFYVJLBM-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.05
Rot. Bonds9

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine (PubChem CID 111968757) has the molecular formula C20H30FN5O and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine
PubChem CID111968757
Molecular FormulaC20H30FN5O
Molecular Weight375.49 g/mol
Exact Mass375.24
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine
SMILESCCC(CN/C(=N/C)NCCCn1nc(C)cc1C)Oc1ccccc1F
InChIInChI=1S/C20H30FN5O/c1-5-17(27-19-10-7-6-9-18(19)21)14-24-20(22-4)23-11-8-12-26-16(3)13-15(2)25-26/h6-7,9-10,13,17H,5,8,11-12,14H2,1-4H3,(H2,22,23,24)
InChIKeyHINIXZDFYVJLBM-UHFFFAOYSA-N
XLogP3.05
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.05
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-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111714283
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111795259
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111280553
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111279884
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111011015
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111280552
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111278820
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111965653
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide
CID 111280608
N-[2-[[N-[2-(2-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111999592

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine (CID 111968757) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine is CCC(CN/C(=N/C)NCCCn1nc(C)cc1C)Oc1ccccc1F.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine?
The InChIKey is HINIXZDFYVJLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O/c1-5-17(27-19-10-7-6-9-18(19)21)14-24-20(22-4)23-11-8-12-26-16(3)13-15(2)25-26/h6-7,9-10,13,17H,5,8,11-12,14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine has a molecular weight of 375.49 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine is sourced from PubChem (CID 111968757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).