1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine

C18H29FN4 — CID 111876785

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
SMILESC/N=C(/NCc1cccc(F)c1)NCC(C)CN1CCCCC1
InChIInChI=1S/C18H29FN4/c1-15(14-23-9-4-3-5-10-23)12-21-18(20-2)22-13-16-7-6-8-17(19)11-16/h6-8,11,15H,3-5,9-10,12-14H2,1-2H3,(H2,20,21,22)
InChIKeyJHMMRBLFLKQURA-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.61
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine

1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine (PubChem CID 111876785) has the molecular formula C18H29FN4 and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
PubChem CID111876785
Molecular FormulaC18H29FN4
Molecular Weight320.46 g/mol
Exact Mass320.24
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
SMILESC/N=C(/NCc1cccc(F)c1)NCC(C)CN1CCCCC1
InChIInChI=1S/C18H29FN4/c1-15(14-23-9-4-3-5-10-23)12-21-18(20-2)22-13-16-7-6-8-17(19)11-16/h6-8,11,15H,3-5,9-10,12-14H2,1-2H3,(H2,20,21,22)
InChIKeyJHMMRBLFLKQURA-UHFFFAOYSA-N
XLogP2.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111877337
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111900325
1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 110954630
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111250538
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111854285
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111265892
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111134003
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111875973
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847307
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111877876
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[(3-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111876493

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine (CID 111876785) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine is C/N=C(/NCc1cccc(F)c1)NCC(C)CN1CCCCC1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine?
The InChIKey is JHMMRBLFLKQURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4/c1-15(14-23-9-4-3-5-10-23)12-21-18(20-2)22-13-16-7-6-8-17(19)11-16/h6-8,11,15H,3-5,9-10,12-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine has a molecular weight of 320.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111876785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).