1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C16H31F3N4 — CID 109472905

IUPAC1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCCN1CC(C)CC(C)C1)NCCC(F)(F)F
InChIInChI=1S/C16H31F3N4/c1-13-10-14(2)12-23(11-13)9-5-4-7-21-15(20-3)22-8-6-16(17,18)19/h13-14H,4-12H2,1-3H3,(H2,20,21,22)
InChIKeyDMTUJKMEVLFDGX-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.86
Rot. Bonds7

About 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472905) has the molecular formula C16H31F3N4 and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472905
Molecular FormulaC16H31F3N4
Molecular Weight336.45 g/mol
Exact Mass336.25
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCCN1CC(C)CC(C)C1)NCCC(F)(F)F
InChIInChI=1S/C16H31F3N4/c1-13-10-14(2)12-23(11-13)9-5-4-7-21-15(20-3)22-8-6-16(17,18)19/h13-14H,4-12H2,1-3H3,(H2,20,21,22)
InChIKeyDMTUJKMEVLFDGX-UHFFFAOYSA-N
XLogP2.86
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472905) is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCCCN1CC(C)CC(C)C1)NCCC(F)(F)F.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is DMTUJKMEVLFDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4/c1-13-10-14(2)12-23(11-13)9-5-4-7-21-15(20-3)22-8-6-16(17,18)19/h13-14H,4-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 336.45 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).