1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine

C19H31FN4 — CID 111264459

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCCCC1C)NCc1ccccc1F
InChIInChI=1S/C19H31FN4/c1-16-9-5-7-13-24(16)14-8-6-12-22-19(21-2)23-15-17-10-3-4-11-18(17)20/h3-4,10-11,16H,5-9,12-15H2,1-2H3,(H2,21,22,23)
InChIKeyAHGKIFPPAJITFI-UHFFFAOYSA-N
MW334.48 g/mol
LogP3.15
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine

1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 111264459) has the molecular formula C19H31FN4 and a molecular weight of 334.48 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
PubChem CID111264459
Molecular FormulaC19H31FN4
Molecular Weight334.48 g/mol
Exact Mass334.25
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCCCC1C)NCc1ccccc1F
InChIInChI=1S/C19H31FN4/c1-16-9-5-7-13-24(16)14-8-6-12-22-19(21-2)23-15-17-10-3-4-11-18(17)20/h3-4,10-11,16H,5-9,12-15H2,1-2H3,(H2,21,22,23)
InChIKeyAHGKIFPPAJITFI-UHFFFAOYSA-N
XLogP3.15
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111215431
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111881101
1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851165
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556036
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111370016
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135998
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(quinolin-4-ylmethyl)guanidine
CID 111969015
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370093
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371138
2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111371125

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine (CID 111264459) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine is C/N=C(\NCCCCN1CCCCC1C)NCc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is AHGKIFPPAJITFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4/c1-16-9-5-7-13-24(16)14-8-6-12-22-19(21-2)23-15-17-10-3-4-11-18(17)20/h3-4,10-11,16H,5-9,12-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 334.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 111264459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).