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

C17H32F3N5 — CID 109377631

IUPACN'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCN1CCC(C)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5/c1-14-4-7-23(8-5-14)9-6-22-16(21-3)25-12-10-24(11-13-25)15(2)17(18,19)20/h14-15H,4-13H2,1-3H3,(H,21,22)
InChIKeyCMMNFYZGYAJIRY-UHFFFAOYSA-N
MW363.47 g/mol
LogP1.86
Rot. Bonds4

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

N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377631) has the molecular formula C17H32F3N5 and a molecular weight of 363.47 g/mol. Its IUPAC name is N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377631
Molecular FormulaC17H32F3N5
Molecular Weight363.47 g/mol
Exact Mass363.26
IUPAC NameN'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCN1CCC(C)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5/c1-14-4-7-23(8-5-14)9-6-22-16(21-3)25-12-10-24(11-13-25)15(2)17(18,19)20/h14-15H,4-13H2,1-3H3,(H,21,22)
InChIKeyCMMNFYZGYAJIRY-UHFFFAOYSA-N
XLogP1.86
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 51.86
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-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377631) is N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCN1CCC(C)CC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is CMMNFYZGYAJIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5/c1-14-4-7-23(8-5-14)9-6-22-16(21-3)25-12-10-24(11-13-25)15(2)17(18,19)20/h14-15H,4-13H2,1-3H3,(H,21,22).
What are the key properties of N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 363.47 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).