N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C18H32F3N5O — CID 109376197

IUPACN'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCC(=O)N1CCCCC1C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H32F3N5O/c1-14-6-4-5-9-26(14)16(27)7-8-23-17(22-3)25-12-10-24(11-13-25)15(2)18(19,20)21/h14-15H,4-13H2,1-3H3,(H,22,23)
InChIKeyJLAKHMYOZBSYMF-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.92
Rot. Bonds4

About N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376197) has the molecular formula C18H32F3N5O and a molecular weight of 391.48 g/mol. Its IUPAC name is N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376197
Molecular FormulaC18H32F3N5O
Molecular Weight391.48 g/mol
Exact Mass391.26
IUPAC NameN'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCC(=O)N1CCCCC1C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H32F3N5O/c1-14-6-4-5-9-26(14)16(27)7-8-23-17(22-3)25-12-10-24(11-13-25)15(2)18(19,20)21/h14-15H,4-13H2,1-3H3,(H,22,23)
InChIKeyJLAKHMYOZBSYMF-UHFFFAOYSA-N
XLogP1.92
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376197) is N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCC(=O)N1CCCCC1C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is JLAKHMYOZBSYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5O/c1-14-6-4-5-9-26(14)16(27)7-8-23-17(22-3)25-12-10-24(11-13-25)15(2)18(19,20)21/h14-15H,4-13H2,1-3H3,(H,22,23).
What are the key properties of N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 391.48 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).