[2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate

C29H29N3O4 — CID 6224108

IUPAC[2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
SMILESO=C(COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29N3O4/c33-26(30-29(23-10-4-1-5-11-23)24-12-6-2-7-13-24)22-36-28(35)17-16-27(34)32-20-18-31(19-21-32)25-14-8-3-9-15-25/h1-17,29H,18-22H2,(H,30,33)/b17-16+
InChIKeyRYWPBJIJRZXDCB-WUKNDPDISA-N
MW483.57 g/mol
LogP3.34
Rot. Bonds8

About [2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate

[2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate (PubChem CID 6224108) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
PubChem CID6224108
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
SMILESO=C(COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29N3O4/c33-26(30-29(23-10-4-1-5-11-23)24-12-6-2-7-13-24)22-36-28(35)17-16-27(34)32-20-18-31(19-21-32)25-14-8-3-9-15-25/h1-17,29H,18-22H2,(H,30,33)/b17-16+
InChIKeyRYWPBJIJRZXDCB-WUKNDPDISA-N
XLogP3.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(S)-N-[1-(3-morpholin-4-yl-phenyl)-ethyl]-3-phenyl-acrylamide
CID 9949648
ethyl (2E,4S)-4-[(2S)-2-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enamido]-3-phenylpropanamido]-5-phenylpent-2-enoate
CID 11555658
acs.jmedchem.1c00409_ST.198
CID 162533694
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2343079
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2437214
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate
CID 4877263
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
CID 6157661
N-(4-ethylphenyl)-2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)acetamide
CID 18575672
2-methoxy-N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]acetamide
CID 20841207
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2516522
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2445406
ethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate
CID 166626819

Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate (CID 6224108) is [2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate is O=C(COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate?
The InChIKey is RYWPBJIJRZXDCB-WUKNDPDISA-N. The full InChI is InChI=1S/C29H29N3O4/c33-26(30-29(23-10-4-1-5-11-23)24-12-6-2-7-13-24)22-36-28(35)17-16-27(34)32-20-18-31(19-21-32)25-14-8-3-9-15-25/h1-17,29H,18-22H2,(H,30,33)/b17-16+.
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate?
[2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate has a molecular weight of 483.57 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate is sourced from PubChem (CID 6224108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).