[4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate

C21H25N3O3 — CID 71858448

IUPAC[4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CN2CCN(CC(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-17(25)27-20-9-7-18(8-10-20)15-23-11-13-24(14-12-23)16-21(26)22-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,22,26)
InChIKeyVGOHXTPIORXGJQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.37
Rot. Bonds6

About [4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate

[4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate (PubChem CID 71858448) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate
PubChem CID71858448
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CN2CCN(CC(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-17(25)27-20-9-7-18(8-10-20)15-23-11-13-24(14-12-23)16-21(26)22-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,22,26)
InChIKeyVGOHXTPIORXGJQ-UHFFFAOYSA-N
XLogP2.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.37
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

N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-N-phenylbenzamide
CID 31694826
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
2-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30863583
4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 4851320
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 30735955
[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108743623
4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-methylbenzamide
CID 55409462
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 8719420
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 31150970

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate?
The IUPAC name of [4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate (CID 71858448) is [4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate?
The canonical SMILES for [4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate is CC(=O)Oc1ccc(CN2CCN(CC(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of [4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate?
The InChIKey is VGOHXTPIORXGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-17(25)27-20-9-7-18(8-10-20)15-23-11-13-24(14-12-23)16-21(26)22-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,22,26).
What are the key properties of [4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate?
[4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate has a molecular weight of 367.45 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate is sourced from PubChem (CID 71858448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).