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

C23H30N3O3+ — CID 7669969

IUPAC(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one
SMILESCCOc1ccc(/C=N\O[C@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-28-22-11-9-20(10-12-22)17-24-29-19(2)23(27)26-15-13-25(14-16-26)18-21-7-5-4-6-8-21/h4-12,17,19H,3,13-16,18H2,1-2H3/p+1/b24-17-/t19-/m1/s1
InChIKeyNIFOKQBEMPRYJW-RJDQKLELSA-O
MW396.51 g/mol
LogP1.75
Rot. Bonds8

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

(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one (PubChem CID 7669969) has the molecular formula C23H30N3O3+ and a molecular weight of 396.51 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one
PubChem CID7669969
Molecular FormulaC23H30N3O3+
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one
SMILESCCOc1ccc(/C=N\O[C@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-28-22-11-9-20(10-12-22)17-24-29-19(2)23(27)26-15-13-25(14-16-26)18-21-7-5-4-6-8-21/h4-12,17,19H,3,13-16,18H2,1-2H3/p+1/b24-17-/t19-/m1/s1
InChIKeyNIFOKQBEMPRYJW-RJDQKLELSA-O
XLogP1.75
TPSA55.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.75
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one
CID 7701118
(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
1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
CID 4745475
4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
CID 9226221
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445
[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 4741479
(2R)-N-(4-chlorophenyl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropanamide
CID 7670002
4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
CID 5072242
2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7919102
[(4-ethoxyphenyl)methylideneamino] (E)-3-phenylprop-2-enoate
CID 679871
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 2399633

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one?
The IUPAC name of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one (CID 7669969) is (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one.
What is the SMILES notation for (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one?
The canonical SMILES for (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one is CCOc1ccc(/C=N\O[C@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one?
The InChIKey is NIFOKQBEMPRYJW-RJDQKLELSA-O. The full InChI is InChI=1S/C23H29N3O3/c1-3-28-22-11-9-20(10-12-22)17-24-29-19(2)23(27)26-15-13-25(14-16-26)18-21-7-5-4-6-8-21/h4-12,17,19H,3,13-16,18H2,1-2H3/p+1/b24-17-/t19-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one?
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one has a molecular weight of 396.51 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropan-1-one is sourced from PubChem (CID 7669969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).