[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate

C23H28N2O4 — CID 4963750

IUPAC[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OC(C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-3-28-21-11-9-20(10-12-21)23(27)29-18(2)22(26)25-15-13-24(14-16-25)17-19-7-5-4-6-8-19/h4-12,18H,3,13-17H2,1-2H3
InChIKeyLJQMTFWGNXMGHH-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.97
Rot. Bonds7

About [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate (PubChem CID 4963750) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate
PubChem CID4963750
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OC(C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-3-28-21-11-9-20(10-12-21)23(27)29-18(2)22(26)25-15-13-24(14-16-25)17-19-7-5-4-6-8-19/h4-12,18H,3,13-17H2,1-2H3
InChIKeyLJQMTFWGNXMGHH-UHFFFAOYSA-N
XLogP2.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Molracetam
CID 779179
1-Benzyl-4-(4-ethoxybenzoyl)piperazine
CID 673609
2-(4-Benzoylphenoxy)-1-(morpholin-4-yl)ethan-1-one
CID 2457115
4-Ethoxy-benzoic acid 1-methyl-2-piperidin-1-yl-ethyl ester
CID 2913384
2-[(3-{[4-(2-Phenoxypropanoyl)piperazin-1-yl]carbonyl}phenyl)methoxy]benzamide
CID 11670314
1-[4-(2-Fluoro-benzoyl)-piperazin-1-yl]-2-phenoxy-ethanone
CID 695010
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-[(4-ethoxybenzoyl)amino]acetate
CID 2435201
(2,6-Difluorophenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 2747477
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-ethoxybenzamide
CID 4144089
(2,6-Dimethylmorpholin-4-yl)-(4-phenoxyphenyl)methanone
CID 4883241
2-(4-acetylphenoxy)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
CID 16329838
Ethyl 1-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-4-piperidinecarboxylate
CID 24793236

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate?
The IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate (CID 4963750) is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate.
What is the SMILES notation for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate?
The canonical SMILES for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate is CCOc1ccc(C(=O)OC(C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate?
The InChIKey is LJQMTFWGNXMGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-3-28-21-11-9-20(10-12-21)23(27)29-18(2)22(26)25-15-13-24(14-16-25)17-19-7-5-4-6-8-19/h4-12,18H,3,13-17H2,1-2H3.
What are the key properties of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate?
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate has a molecular weight of 396.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate is sourced from PubChem (CID 4963750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).