2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine

C14H25F3N4O — CID 109474901

IUPAC2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCC(=O)N1CCCC(C)C1)NCCC(F)(F)F
InChIInChI=1S/C14H25F3N4O/c1-11-4-3-9-21(10-11)12(22)5-7-19-13(18-2)20-8-6-14(15,16)17/h11H,3-10H2,1-2H3,(H2,18,19,20)
InChIKeyVDUPDHSDUNMXLG-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.75
Rot. Bonds5

About 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474901) has the molecular formula C14H25F3N4O and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474901
Molecular FormulaC14H25F3N4O
Molecular Weight322.38 g/mol
Exact Mass322.20
IUPAC Name2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCC(=O)N1CCCC(C)C1)NCCC(F)(F)F
InChIInChI=1S/C14H25F3N4O/c1-11-4-3-9-21(10-11)12(22)5-7-19-13(18-2)20-8-6-14(15,16)17/h11H,3-10H2,1-2H3,(H2,18,19,20)
InChIKeyVDUPDHSDUNMXLG-UHFFFAOYSA-N
XLogP1.75
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.75
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-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109474901) is 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCC(=O)N1CCCC(C)C1)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is VDUPDHSDUNMXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O/c1-11-4-3-9-21(10-11)12(22)5-7-19-13(18-2)20-8-6-14(15,16)17/h11H,3-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 322.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).