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

C15H29F3N4 — CID 109471589

IUPAC2-methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCCN(CC(C)C)C1
InChIInChI=1S/C15H29F3N4/c1-12(2)10-22-8-4-5-13(11-22)9-21-14(19-3)20-7-6-15(16,17)18/h12-13H,4-11H2,1-3H3,(H2,19,20,21)
InChIKeyKKIUJAFCSMNICE-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.47
Rot. Bonds6

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

2-methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471589) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471589
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC Name2-methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCCN(CC(C)C)C1
InChIInChI=1S/C15H29F3N4/c1-12(2)10-22-8-4-5-13(11-22)9-21-14(19-3)20-7-6-15(16,17)18/h12-13H,4-11H2,1-3H3,(H2,19,20,21)
InChIKeyKKIUJAFCSMNICE-UHFFFAOYSA-N
XLogP2.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109471589) is 2-methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC1CCCN(CC(C)C)C1.
What is the InChIKey of 2-methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is KKIUJAFCSMNICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-12(2)10-22-8-4-5-13(11-22)9-21-14(19-3)20-7-6-15(16,17)18/h12-13H,4-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 322.42 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).