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

C18H35F3N4O — CID 109379056

IUPACN-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(CCO)CC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H35F3N4O/c1-5-22-17(23-13-16(6-11-26)12-14(2)3)25-9-7-24(8-10-25)15(4)18(19,20)21/h14-16,26H,5-13H2,1-4H3,(H,22,23)
InChIKeyASNFPWYIIXREEZ-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.57
Rot. Bonds8

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

N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379056) has the molecular formula C18H35F3N4O and a molecular weight of 380.50 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109379056
Molecular FormulaC18H35F3N4O
Molecular Weight380.50 g/mol
Exact Mass380.28
IUPAC NameN-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(CCO)CC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H35F3N4O/c1-5-22-17(23-13-16(6-11-26)12-14(2)3)25-9-7-24(8-10-25)15(4)18(19,20)21/h14-16,26H,5-13H2,1-4H3,(H,22,23)
InChIKeyASNFPWYIIXREEZ-UHFFFAOYSA-N
XLogP2.57
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.57
H-Bond Donors ≤ 52
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-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379056) is N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC(CCO)CC(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is ASNFPWYIIXREEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35F3N4O/c1-5-22-17(23-13-16(6-11-26)12-14(2)3)25-9-7-24(8-10-25)15(4)18(19,20)21/h14-16,26H,5-13H2,1-4H3,(H,22,23).
What are the key properties of N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 380.50 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).