[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate

C21H29N3O4 — CID 70203770

IUPAC[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1
InChIInChI=1S/C21H29N3O4/c1-2-3-21(27)28-18-6-4-16(5-7-18)19(25)14-24-13-12-23(15-20(24)26)17-8-10-22-11-9-17/h4-7,17,22H,2-3,8-15H2,1H3
InChIKeyBTUXKBMVSPEODC-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.47
Rot. Bonds7

About [4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate

[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate (PubChem CID 70203770) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is [4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate.

Molecular Properties

Compound Name[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate
PubChem CID70203770
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1
InChIInChI=1S/C21H29N3O4/c1-2-3-21(27)28-18-6-4-16(5-7-18)19(25)14-24-13-12-23(15-20(24)26)17-8-10-22-11-9-17/h4-7,17,22H,2-3,8-15H2,1H3
InChIKeyBTUXKBMVSPEODC-UHFFFAOYSA-N
XLogP1.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.47
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

2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride
CID 18408910
(4-piperazin-1-ylphenyl) butanoate
CID 123824502
1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate
CID 18408858
[4-(3-methylazepan-4-yl)oxyphenyl] butanoate
CID 23339270
2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid
CID 70345173
methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride
CID 154919490
(4-butanoylphenyl) 1,4-diazepane-1-carboxylate
CID 123580581
1-[2-(4-ethoxyphenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018618
3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid
CID 67657410
3-(4-butanoyloxyphenyl)pent-2-enoic acid
CID 70347835
[4-(4-methylcyclohexyl)phenyl] butanoate
CID 163951339
(4-fluorophenyl) 3-piperidin-4-ylpropanoate
CID 117125845

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate?
The IUPAC name of [4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate (CID 70203770) is [4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate.
What is the SMILES notation for [4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate?
The canonical SMILES for [4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate is CCCC(=O)Oc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1.
What is the InChIKey of [4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate?
The InChIKey is BTUXKBMVSPEODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-2-3-21(27)28-18-6-4-16(5-7-18)19(25)14-24-13-12-23(15-20(24)26)17-8-10-22-11-9-17/h4-7,17,22H,2-3,8-15H2,1H3.
What are the key properties of [4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate?
[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate has a molecular weight of 387.48 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate is sourced from PubChem (CID 70203770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).