N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

C24H33FN6O — CID 111220267

IUPACN-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H33FN6O/c1-2-26-24(31-12-10-30(11-13-31)23-8-3-4-9-27-23)28-19-22(29-14-16-32-17-15-29)20-6-5-7-21(25)18-20/h3-9,18,22H,2,10-17,19H2,1H3,(H,26,28)
InChIKeyXPPKLWYJRMYJHC-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.38
Rot. Bonds6

About N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111220267) has the molecular formula C24H33FN6O and a molecular weight of 440.57 g/mol. Its IUPAC name is N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111220267
Molecular FormulaC24H33FN6O
Molecular Weight440.57 g/mol
Exact Mass440.27
IUPAC NameN-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H33FN6O/c1-2-26-24(31-12-10-30(11-13-31)23-8-3-4-9-27-23)28-19-22(29-14-16-32-17-15-29)20-6-5-7-21(25)18-20/h3-9,18,22H,2,10-17,19H2,1H3,(H,26,28)
InChIKeyXPPKLWYJRMYJHC-UHFFFAOYSA-N
XLogP2.38
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111220267) is N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is XPPKLWYJRMYJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6O/c1-2-26-24(31-12-10-30(11-13-31)23-8-3-4-9-27-23)28-19-22(29-14-16-32-17-15-29)20-6-5-7-21(25)18-20/h3-9,18,22H,2,10-17,19H2,1H3,(H,26,28).
What are the key properties of N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 440.57 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111220267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).