[4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate

C29H32N2O3 — CID 67574627

IUPAC[4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate
SMILESCCC(C(C)=O)C(=O)Oc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H32N2O3/c1-3-27(22(2)32)29(33)34-26-16-14-25(15-17-26)30-18-20-31(21-19-30)28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,27-28H,3,18-21H2,1-2H3
InChIKeyTUJSNXOXPPSLHA-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.12
Rot. Bonds8

About [4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate

[4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate (PubChem CID 67574627) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is [4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Name[4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate
PubChem CID67574627
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name[4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate
SMILESCCC(C(C)=O)C(=O)Oc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H32N2O3/c1-3-27(22(2)32)29(33)34-26-16-14-25(15-17-26)30-18-20-31(21-19-30)28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,27-28H,3,18-21H2,1-2H3
InChIKeyTUJSNXOXPPSLHA-UHFFFAOYSA-N
XLogP5.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 55411668
ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate
CID 175095148
N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide
CID 5116288
2-[[4-(4-methoxyphenyl)piperazin-1-yl]-phenylmethyl]phenol
CID 174990296
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid
CID 4741719
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 99958556
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 110879916
methyl 6-(4-benzhydrylpiperazin-1-yl)pyridine-3-carboxylate
CID 14987941
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylpentan-1-one
CID 55334269
1-(4-phenylpiperazin-1-yl)propan-1-ol
CID 57202840
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine
CID 3209273

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate?
The IUPAC name of [4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate (CID 67574627) is [4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate.
What is the SMILES notation for [4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate?
The canonical SMILES for [4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate is CCC(C(C)=O)C(=O)Oc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of [4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate?
The InChIKey is TUJSNXOXPPSLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-3-27(22(2)32)29(33)34-26-16-14-25(15-17-26)30-18-20-31(21-19-30)28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,27-28H,3,18-21H2,1-2H3.
What are the key properties of [4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate?
[4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate has a molecular weight of 456.59 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate is sourced from PubChem (CID 67574627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).