[2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate

C23H27N3O5 — CID 41136272

IUPAC[2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCOc1ccc(C(=O)NCCN2CCN(C(=O)c3ccccc3OC(C)=O)CC2)cc1
InChIInChI=1S/C23H27N3O5/c1-17(27)31-21-6-4-3-5-20(21)23(29)26-15-13-25(14-16-26)12-11-24-22(28)18-7-9-19(30-2)10-8-18/h3-10H,11-16H2,1-2H3,(H,24,28)
InChIKeyOQQHYLFKLPHYGF-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.81
Rot. Bonds7

About [2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate

[2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate (PubChem CID 41136272) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate
PubChem CID41136272
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCOc1ccc(C(=O)NCCN2CCN(C(=O)c3ccccc3OC(C)=O)CC2)cc1
InChIInChI=1S/C23H27N3O5/c1-17(27)31-21-6-4-3-5-20(21)23(29)26-15-13-25(14-16-26)12-11-24-22(28)18-7-9-19(30-2)10-8-18/h3-10H,11-16H2,1-2H3,(H,24,28)
InChIKeyOQQHYLFKLPHYGF-UHFFFAOYSA-N
XLogP1.81
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 41133523
N-[2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200156
4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)ethyl]benzamide
CID 29207362
4-methoxy-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 41136027
N-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200423
N-[2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 41136212
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567
N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 41135956
N-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-4-methoxybenzamide
CID 2193293
[2-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 3364614
N-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 29207413
4-methoxy-N-[2-[4-[2-(2-methoxyethylamino)acetyl]piperazin-1-yl]ethyl]benzamide
CID 119883434

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate (CID 41136272) is [2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate is COc1ccc(C(=O)NCCN2CCN(C(=O)c3ccccc3OC(C)=O)CC2)cc1.
What is the InChIKey of [2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is OQQHYLFKLPHYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-17(27)31-21-6-4-3-5-20(21)23(29)26-15-13-25(14-16-26)12-11-24-22(28)18-7-9-19(30-2)10-8-18/h3-10H,11-16H2,1-2H3,(H,24,28).
What are the key properties of [2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate?
[2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 425.49 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 41136272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).