(2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide

C18H27FN2O3 — CID 97347873

IUPAC(2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide
SMILESCCCC[C@H](ON=C(C)C)C(=O)NC[C@@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C18H27FN2O3/c1-5-6-7-17(24-21-13(2)3)18(22)20-12-14(4)23-16-10-8-15(19)9-11-16/h8-11,14,17H,5-7,12H2,1-4H3,(H,20,22)/t14-,17+/m1/s1
InChIKeyGTUHVUYOQNOMQJ-PBHICJAKSA-N
MW338.42 g/mol
LogP3.68
Rot. Bonds10

About (2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide

(2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide (PubChem CID 97347873) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide
PubChem CID97347873
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name(2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide
SMILESCCCC[C@H](ON=C(C)C)C(=O)NC[C@@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C18H27FN2O3/c1-5-6-7-17(24-21-13(2)3)18(22)20-12-14(4)23-16-10-8-15(19)9-11-16/h8-11,14,17H,5-7,12H2,1-4H3,(H,20,22)/t14-,17+/m1/s1
InChIKeyGTUHVUYOQNOMQJ-PBHICJAKSA-N
XLogP3.68
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide?
The IUPAC name of (2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide (CID 97347873) is (2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide.
What is the SMILES notation for (2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide?
The canonical SMILES for (2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide is CCCC[C@H](ON=C(C)C)C(=O)NC[C@@H](C)Oc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide?
The InChIKey is GTUHVUYOQNOMQJ-PBHICJAKSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-5-6-7-17(24-21-13(2)3)18(22)20-12-14(4)23-16-10-8-15(19)9-11-16/h8-11,14,17H,5-7,12H2,1-4H3,(H,20,22)/t14-,17+/m1/s1.
What are the key properties of (2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide?
(2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide has a molecular weight of 338.42 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-2-(4-fluorophenoxy)propyl]-2-(propan-2-ylideneamino)oxyhexanamide is sourced from PubChem (CID 97347873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).