(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one

C21H25FN3O2+ — CID 7703606

IUPAC(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one
SMILESC[C@@H](O/N=C\c1ccccc1F)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H24FN3O2/c1-17(27-23-15-19-9-5-6-10-20(19)22)21(26)25-13-11-24(12-14-25)16-18-7-3-2-4-8-18/h2-10,15,17H,11-14,16H2,1H3/p+1/b23-15-/t17-/m1/s1
InChIKeyVSYBIUSCMHHACI-XMSCMFJESA-O
MW370.45 g/mol
LogP1.49
Rot. Bonds6

About (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one

(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one (PubChem CID 7703606) has the molecular formula C21H25FN3O2+ and a molecular weight of 370.45 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one
PubChem CID7703606
Molecular FormulaC21H25FN3O2+
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one
SMILESC[C@@H](O/N=C\c1ccccc1F)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H24FN3O2/c1-17(27-23-15-19-9-5-6-10-20(19)22)21(26)25-13-11-24(12-14-25)16-18-7-3-2-4-8-18/h2-10,15,17H,11-14,16H2,1H3/p+1/b23-15-/t17-/m1/s1
InChIKeyVSYBIUSCMHHACI-XMSCMFJESA-O
XLogP1.49
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one with MolForge

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Related Compounds

(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one
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(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one
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(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinoxalin-2-yloxypropan-1-one
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(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 2399633
[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one?
The IUPAC name of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one (CID 7703606) is (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one.
What is the SMILES notation for (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one?
The canonical SMILES for (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one is C[C@@H](O/N=C\c1ccccc1F)C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one?
The InChIKey is VSYBIUSCMHHACI-XMSCMFJESA-O. The full InChI is InChI=1S/C21H24FN3O2/c1-17(27-23-15-19-9-5-6-10-20(19)22)21(26)25-13-11-24(12-14-25)16-18-7-3-2-4-8-18/h2-10,15,17H,11-14,16H2,1H3/p+1/b23-15-/t17-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one?
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one has a molecular weight of 370.45 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one is sourced from PubChem (CID 7703606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).