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

C17H32F3N5O — CID 109377089

IUPACN-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCCN1CCOC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O/c1-14(17(18,19)20)23-7-9-25(10-8-23)16(21-2)22-13-15-5-4-6-24(15)11-12-26-3/h14-15H,4-13H2,1-3H3,(H,21,22)
InChIKeyQAJBWCBYTZEROU-UHFFFAOYSA-N
MW379.47 g/mol
LogP1.24
Rot. Bonds6

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

N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377089) has the molecular formula C17H32F3N5O and a molecular weight of 379.47 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377089
Molecular FormulaC17H32F3N5O
Molecular Weight379.47 g/mol
Exact Mass379.26
IUPAC NameN-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCCN1CCOC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O/c1-14(17(18,19)20)23-7-9-25(10-8-23)16(21-2)22-13-15-5-4-6-24(15)11-12-26-3/h14-15H,4-13H2,1-3H3,(H,21,22)
InChIKeyQAJBWCBYTZEROU-UHFFFAOYSA-N
XLogP1.24
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377089) is N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC1CCCN1CCOC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is QAJBWCBYTZEROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O/c1-14(17(18,19)20)23-7-9-25(10-8-23)16(21-2)22-13-15-5-4-6-24(15)11-12-26-3/h14-15H,4-13H2,1-3H3,(H,21,22).
What are the key properties of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 379.47 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).