2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C16H32F3N5 — CID 111318242

IUPAC2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NC1CCN(C(C)C)CC1
InChIInChI=1S/C16H32F3N5/c1-13(2)24-10-6-14(7-11-24)22-15(20-3)21-8-5-9-23(4)12-16(17,18)19/h13-14H,5-12H2,1-4H3,(H2,20,21,22)
InChIKeyORRKRWXEVKUPLR-UHFFFAOYSA-N
MW351.46 g/mol
LogP1.91
Rot. Bonds7

About 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111318242) has the molecular formula C16H32F3N5 and a molecular weight of 351.46 g/mol. Its IUPAC name is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111318242
Molecular FormulaC16H32F3N5
Molecular Weight351.46 g/mol
Exact Mass351.26
IUPAC Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NC1CCN(C(C)C)CC1
InChIInChI=1S/C16H32F3N5/c1-13(2)24-10-6-14(7-11-24)22-15(20-3)21-8-5-9-23(4)12-16(17,18)19/h13-14H,5-12H2,1-4H3,(H2,20,21,22)
InChIKeyORRKRWXEVKUPLR-UHFFFAOYSA-N
XLogP1.91
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111318242) is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCCCN(C)CC(F)(F)F)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is ORRKRWXEVKUPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N5/c1-13(2)24-10-6-14(7-11-24)22-15(20-3)21-8-5-9-23(4)12-16(17,18)19/h13-14H,5-12H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 351.46 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111318242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).