N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C17H29F3N4 — CID 109376095

IUPACN-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C1CC1)C1CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H29F3N4/c1-12(17(18,19)20)23-7-9-24(10-8-23)16(21-2)22-11-15(13-3-4-13)14-5-6-14/h12-15H,3-11H2,1-2H3,(H,21,22)
InChIKeyCCAFCOXENBCFKK-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.57
Rot. Bonds5

About N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376095) has the molecular formula C17H29F3N4 and a molecular weight of 346.44 g/mol. Its IUPAC name is N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376095
Molecular FormulaC17H29F3N4
Molecular Weight346.44 g/mol
Exact Mass346.23
IUPAC NameN-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C1CC1)C1CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H29F3N4/c1-12(17(18,19)20)23-7-9-24(10-8-23)16(21-2)22-11-15(13-3-4-13)14-5-6-14/h12-15H,3-11H2,1-2H3,(H,21,22)
InChIKeyCCAFCOXENBCFKK-UHFFFAOYSA-N
XLogP2.57
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
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 N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376095) is N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC(C1CC1)C1CC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is CCAFCOXENBCFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N4/c1-12(17(18,19)20)23-7-9-24(10-8-23)16(21-2)22-11-15(13-3-4-13)14-5-6-14/h12-15H,3-11H2,1-2H3,(H,21,22).
What are the key properties of N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 346.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).