2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine

C17H25F3N4 — CID 111998015

IUPAC2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC1CCCN(c2ccc(C)cc2)C1
InChIInChI=1S/C17H25F3N4/c1-13-5-7-15(8-6-13)24-11-3-4-14(12-24)23-16(21-2)22-10-9-17(18,19)20/h5-8,14H,3-4,9-12H2,1-2H3,(H2,21,22,23)
InChIKeyXPBRFSPUTRQLLI-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.08
Rot. Bonds4

About 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111998015) has the molecular formula C17H25F3N4 and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111998015
Molecular FormulaC17H25F3N4
Molecular Weight342.41 g/mol
Exact Mass342.20
IUPAC Name2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC1CCCN(c2ccc(C)cc2)C1
InChIInChI=1S/C17H25F3N4/c1-13-5-7-15(8-6-13)24-11-3-4-14(12-24)23-16(21-2)22-10-9-17(18,19)20/h5-8,14H,3-4,9-12H2,1-2H3,(H2,21,22,23)
InChIKeyXPBRFSPUTRQLLI-UHFFFAOYSA-N
XLogP3.08
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine (CID 111998015) is 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NC1CCCN(c2ccc(C)cc2)C1.
What is the InChIKey of 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is XPBRFSPUTRQLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4/c1-13-5-7-15(8-6-13)24-11-3-4-14(12-24)23-16(21-2)22-10-9-17(18,19)20/h5-8,14H,3-4,9-12H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 342.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111998015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).