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

C17H31F3N4O — CID 109376493

IUPACN-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCOCCC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1
InChIInChI=1S/C17H31F3N4O/c1-4-25-12-7-16(5-6-16)13-22-15(21-3)24-10-8-23(9-11-24)14(2)17(18,19)20/h14H,4-13H2,1-3H3,(H,21,22)
InChIKeyQRMDROCDYPKQQF-UHFFFAOYSA-N
MW364.46 g/mol
LogP2.34
Rot. Bonds7

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

N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376493) has the molecular formula C17H31F3N4O and a molecular weight of 364.46 g/mol. Its IUPAC name is N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376493
Molecular FormulaC17H31F3N4O
Molecular Weight364.46 g/mol
Exact Mass364.24
IUPAC NameN-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCOCCC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1
InChIInChI=1S/C17H31F3N4O/c1-4-25-12-7-16(5-6-16)13-22-15(21-3)24-10-8-23(9-11-24)14(2)17(18,19)20/h14H,4-13H2,1-3H3,(H,21,22)
InChIKeyQRMDROCDYPKQQF-UHFFFAOYSA-N
XLogP2.34
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
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 N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376493) is N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCOCCC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1.
What is the InChIKey of N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is QRMDROCDYPKQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O/c1-4-25-12-7-16(5-6-16)13-22-15(21-3)24-10-8-23(9-11-24)14(2)17(18,19)20/h14H,4-13H2,1-3H3,(H,21,22).
What are the key properties of N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 364.46 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).