(2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide

C18H28FN3O2 — CID 95316608

IUPAC(2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide
SMILESCCOCCN1CCN([C@H](C(N)=O)c2ccc(F)cc2)C[C@H]1CC
InChIInChI=1S/C18H28FN3O2/c1-3-16-13-22(10-9-21(16)11-12-24-4-2)17(18(20)23)14-5-7-15(19)8-6-14/h5-8,16-17H,3-4,9-13H2,1-2H3,(H2,20,23)/t16-,17+/m1/s1
InChIKeyAWALANLJSLMRQC-SJORKVTESA-N
MW337.44 g/mol
LogP1.78
Rot. Bonds8

About (2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide

(2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 95316608) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is (2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide
PubChem CID95316608
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name(2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide
SMILESCCOCCN1CCN([C@H](C(N)=O)c2ccc(F)cc2)C[C@H]1CC
InChIInChI=1S/C18H28FN3O2/c1-3-16-13-22(10-9-21(16)11-12-24-4-2)17(18(20)23)14-5-7-15(19)8-6-14/h5-8,16-17H,3-4,9-13H2,1-2H3,(H2,20,23)/t16-,17+/m1/s1
InChIKeyAWALANLJSLMRQC-SJORKVTESA-N
XLogP1.78
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide (CID 95316608) is (2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide is CCOCCN1CCN([C@H](C(N)=O)c2ccc(F)cc2)C[C@H]1CC.
What is the InChIKey of (2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is AWALANLJSLMRQC-SJORKVTESA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-3-16-13-22(10-9-21(16)11-12-24-4-2)17(18(20)23)14-5-7-15(19)8-6-14/h5-8,16-17H,3-4,9-13H2,1-2H3,(H2,20,23)/t16-,17+/m1/s1.
What are the key properties of (2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide?
(2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 337.44 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 95316608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).