1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C21H33F3N4 — CID 109472633

IUPAC1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCCN1CCC(Cc2ccccc2)CC1)NCCC(F)(F)F
InChIInChI=1S/C21H33F3N4/c1-25-20(27-13-11-21(22,23)24)26-12-5-6-14-28-15-9-19(10-16-28)17-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3,(H2,25,26,27)
InChIKeyAOGKIRRUBRXZHJ-UHFFFAOYSA-N
MW398.52 g/mol
LogP3.84
Rot. Bonds9

About 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472633) has the molecular formula C21H33F3N4 and a molecular weight of 398.52 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472633
Molecular FormulaC21H33F3N4
Molecular Weight398.52 g/mol
Exact Mass398.27
IUPAC Name1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCCN1CCC(Cc2ccccc2)CC1)NCCC(F)(F)F
InChIInChI=1S/C21H33F3N4/c1-25-20(27-13-11-21(22,23)24)26-12-5-6-14-28-15-9-19(10-16-28)17-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3,(H2,25,26,27)
InChIKeyAOGKIRRUBRXZHJ-UHFFFAOYSA-N
XLogP3.84
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.84
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-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine
CID 111759331
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474461
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135431
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999112
1-[4-(4-benzylpiperidin-1-yl)butyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111761116
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111760176
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472902
1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111200077
4-benzyl-N'-methyl-N-(4-morpholin-4-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111152499
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471348
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473213

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472633) is 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCCCN1CCC(Cc2ccccc2)CC1)NCCC(F)(F)F.
What is the InChIKey of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is AOGKIRRUBRXZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4/c1-25-20(27-13-11-21(22,23)24)26-12-5-6-14-28-15-9-19(10-16-28)17-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3,(H2,25,26,27).
What are the key properties of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 398.52 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).