(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine

C17H26FN3O4 — CID 97097716

IUPAC(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine
SMILESCCOCCN1CCN(c2cc(OC)c([N+](=O)[O-])cc2F)C[C@@H]1CC
InChIInChI=1S/C17H26FN3O4/c1-4-13-12-20(7-6-19(13)8-9-25-5-2)15-11-17(24-3)16(21(22)23)10-14(15)18/h10-11,13H,4-9,12H2,1-3H3/t13-/m0/s1
InChIKeyRNSPHRXIZOVOLO-ZDUSSCGKSA-N
MW355.41 g/mol
LogP2.68
Rot. Bonds8

About (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine

(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine (PubChem CID 97097716) has the molecular formula C17H26FN3O4 and a molecular weight of 355.41 g/mol. Its IUPAC name is (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine
PubChem CID97097716
Molecular FormulaC17H26FN3O4
Molecular Weight355.41 g/mol
Exact Mass355.19
IUPAC Name(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine
SMILESCCOCCN1CCN(c2cc(OC)c([N+](=O)[O-])cc2F)C[C@@H]1CC
InChIInChI=1S/C17H26FN3O4/c1-4-13-12-20(7-6-19(13)8-9-25-5-2)15-11-17(24-3)16(21(22)23)10-14(15)18/h10-11,13H,4-9,12H2,1-3H3/t13-/m0/s1
InChIKeyRNSPHRXIZOVOLO-ZDUSSCGKSA-N
XLogP2.68
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide
CID 133474527
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 107260531
2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
CID 107260476
(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine
CID 97332344
3-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 107260597
[1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine
CID 107260534
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 133450947

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine?
The IUPAC name of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine (CID 97097716) is (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine.
What is the SMILES notation for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine?
The canonical SMILES for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine is CCOCCN1CCN(c2cc(OC)c([N+](=O)[O-])cc2F)C[C@@H]1CC.
What is the InChIKey of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine?
The InChIKey is RNSPHRXIZOVOLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26FN3O4/c1-4-13-12-20(7-6-19(13)8-9-25-5-2)15-11-17(24-3)16(21(22)23)10-14(15)18/h10-11,13H,4-9,12H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine?
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine has a molecular weight of 355.41 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine is sourced from PubChem (CID 97097716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).