(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one

C21H25ClN3O2+ — CID 7701118

IUPAC(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one
SMILESC[C@H](O/N=C\c1ccc(Cl)cc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H24ClN3O2/c1-17(27-23-15-18-7-9-20(22)10-8-18)21(26)25-13-11-24(12-14-25)16-19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3/p+1/b23-15-/t17-/m0/s1
InChIKeyRIKNENVALGNJPT-XYLCRUHJSA-O
MW386.90 g/mol
LogP2.01
Rot. Bonds6

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

(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one (PubChem CID 7701118) has the molecular formula C21H25ClN3O2+ and a molecular weight of 386.90 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one
PubChem CID7701118
Molecular FormulaC21H25ClN3O2+
Molecular Weight386.90 g/mol
Exact Mass386.16
IUPAC Name(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one
SMILESC[C@H](O/N=C\c1ccc(Cl)cc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H24ClN3O2/c1-17(27-23-15-18-7-9-20(22)10-8-18)21(26)25-13-11-24(12-14-25)16-19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3/p+1/b23-15-/t17-/m0/s1
InChIKeyRIKNENVALGNJPT-XYLCRUHJSA-O
XLogP2.01
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 52.01
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'}

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Related Compounds

(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one
CID 7669969
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one
CID 7703606
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one
CID 2184927
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one
CID 9173154
1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
CID 4745475
[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium
CID 8004350
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinoxalin-2-yloxypropan-1-one
CID 7986952
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 2399633
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9183315
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one
CID 8003159
(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione
CID 7446558
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one (CID 7701118) is (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one is C[C@H](O/N=C\c1ccc(Cl)cc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one?
The InChIKey is RIKNENVALGNJPT-XYLCRUHJSA-O. The full InChI is InChI=1S/C21H24ClN3O2/c1-17(27-23-15-18-7-9-20(22)10-8-18)21(26)25-13-11-24(12-14-25)16-19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3/p+1/b23-15-/t17-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one?
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one has a molecular weight of 386.90 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one is sourced from PubChem (CID 7701118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).