[4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate

C23H27N3O4 — CID 9022475

IUPAC[4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc(OC(C)=O)cc2)CC1
InChIInChI=1S/C23H27N3O4/c1-3-18-6-4-5-7-21(18)24-22(28)16-25-12-14-26(15-13-25)23(29)19-8-10-20(11-9-19)30-17(2)27/h4-11H,3,12-16H2,1-2H3,(H,24,28)
InChIKeyIBQKZHHQXXAIMZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.57
Rot. Bonds6

About [4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate

[4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate (PubChem CID 9022475) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate
PubChem CID9022475
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc(OC(C)=O)cc2)CC1
InChIInChI=1S/C23H27N3O4/c1-3-18-6-4-5-7-21(18)24-22(28)16-25-12-14-26(15-13-25)23(29)19-8-10-20(11-9-19)30-17(2)27/h4-11H,3,12-16H2,1-2H3,(H,24,28)
InChIKeyIBQKZHHQXXAIMZ-UHFFFAOYSA-N
XLogP2.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(difluoromethylsulfonyl)benzoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55371884
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 27851906
N-(2-ethylphenyl)-2-[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]acetamide
CID 27851838
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9436502
2-[4-(1-acetylpiperidine-4-carbonyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022433
2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 42917736
N-(2-ethylphenyl)-2-[4-[2-(2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9436558
2-[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022419
N-(2-ethylphenyl)-2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 32709303
N-(2-ethylphenyl)-2-[4-[2-(methylamino)acetyl]piperazin-1-yl]acetamide;hydrochloride
CID 120703347
2-[4-(2-amino-2-phenylacetyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 119833508
N-(2-ethylphenyl)-2-(4-hexanoylpiperazin-1-yl)acetamide
CID 60522003

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate (CID 9022475) is [4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate is CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc(OC(C)=O)cc2)CC1.
What is the InChIKey of [4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is IBQKZHHQXXAIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-3-18-6-4-5-7-21(18)24-22(28)16-25-12-14-26(15-13-25)23(29)19-8-10-20(11-9-19)30-17(2)27/h4-11H,3,12-16H2,1-2H3,(H,24,28).
What are the key properties of [4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate?
[4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 409.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 9022475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).