1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine

C19H28FN5 — CID 111624744

IUPAC1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCn1cc(C)cn1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C19H28FN5/c1-15-12-24-25(13-15)10-6-9-22-18(21-4)23-14-19(2,3)16-7-5-8-17(20)11-16/h5,7-8,11-13H,6,9-10,14H2,1-4H3,(H2,21,22,23)
InChIKeyYLQRHDCLNMFVRF-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.86
Rot. Bonds7

About 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine (PubChem CID 111624744) has the molecular formula C19H28FN5 and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
PubChem CID111624744
Molecular FormulaC19H28FN5
Molecular Weight345.47 g/mol
Exact Mass345.23
IUPAC Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCn1cc(C)cn1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C19H28FN5/c1-15-12-24-25(13-15)10-6-9-22-18(21-4)23-14-19(2,3)16-7-5-8-17(20)11-16/h5,7-8,11-13H,6,9-10,14H2,1-4H3,(H2,21,22,23)
InChIKeyYLQRHDCLNMFVRF-UHFFFAOYSA-N
XLogP2.86
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.86
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'}

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Related Compounds

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111625644
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625321
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624633
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111900843
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111625602
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 111625101
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111625148
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111625213
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111625253
3-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111625070
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624921
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198801

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine (CID 111624744) is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine is C/N=C(\NCCCn1cc(C)cn1)NCC(C)(C)c1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The InChIKey is YLQRHDCLNMFVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5/c1-15-12-24-25(13-15)10-6-9-22-18(21-4)23-14-19(2,3)16-7-5-8-17(20)11-16/h5,7-8,11-13H,6,9-10,14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine has a molecular weight of 345.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111624744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).