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

C19H36F3N5 — CID 109377217

IUPACN-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC1CCN(CC)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H36F3N5/c1-4-23-18(24-9-6-17-7-10-25(5-2)11-8-17)27-14-12-26(13-15-27)16(3)19(20,21)22/h16-17H,4-15H2,1-3H3,(H,23,24)
InChIKeyIQYUNXUXHUESFK-UHFFFAOYSA-N
MW391.53 g/mol
LogP2.64
Rot. Bonds6

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

N-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377217) has the molecular formula C19H36F3N5 and a molecular weight of 391.53 g/mol. Its IUPAC name is N-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377217
Molecular FormulaC19H36F3N5
Molecular Weight391.53 g/mol
Exact Mass391.29
IUPAC NameN-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC1CCN(CC)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H36F3N5/c1-4-23-18(24-9-6-17-7-10-25(5-2)11-8-17)27-14-12-26(13-15-27)16(3)19(20,21)22/h16-17H,4-15H2,1-3H3,(H,23,24)
InChIKeyIQYUNXUXHUESFK-UHFFFAOYSA-N
XLogP2.64
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 52.64
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-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377217) is N-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCC1CCN(CC)CC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is IQYUNXUXHUESFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F3N5/c1-4-23-18(24-9-6-17-7-10-25(5-2)11-8-17)27-14-12-26(13-15-27)16(3)19(20,21)22/h16-17H,4-15H2,1-3H3,(H,23,24).
What are the key properties of N-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 391.53 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).