ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate

C23H28N2O3 — CID 175095148

IUPACethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H28N2O3/c1-3-28-23(27)21(18(2)26)24-14-16-25(17-15-24)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21-22H,3,14-17H2,1-2H3
InChIKeyIKIAMPUXDPWWIG-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.91
Rot. Bonds7

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

ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate (PubChem CID 175095148) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate
PubChem CID175095148
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nameethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H28N2O3/c1-3-28-23(27)21(18(2)26)24-14-16-25(17-15-24)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21-22H,3,14-17H2,1-2H3
InChIKeyIKIAMPUXDPWWIG-UHFFFAOYSA-N
XLogP2.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
CID 17154981
ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55648114
[4-(4-benzhydrylpiperazin-1-yl)phenyl] 2-ethyl-3-oxobutanoate
CID 67574627
ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate
CID 10324784
(2R)-2-(4-benzhydrylpiperazin-1-yl)-N-propylpropanamide
CID 9275101
ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
CID 54551430
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
2-(4-benzhydrylpiperazin-1-yl)-N,N-dimethylacetamide
CID 1439299

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate (CID 175095148) is ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate?
The InChIKey is IKIAMPUXDPWWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-3-28-23(27)21(18(2)26)24-14-16-25(17-15-24)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21-22H,3,14-17H2,1-2H3.
What are the key properties of ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate?
ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate has a molecular weight of 380.49 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 175095148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).