1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one

C29H36N4O2 — CID 68776266

IUPAC1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccccc2)cc1)N1CCN(CC(=O)N2CCN(C3CCC3)CC2)CC1
InChIInChI=1S/C29H36N4O2/c34-28(14-11-24-9-12-26(13-10-24)25-5-2-1-3-6-25)32-17-15-30(16-18-32)23-29(35)33-21-19-31(20-22-33)27-7-4-8-27/h1-3,5-6,9-14,27H,4,7-8,15-23H2
InChIKeySKTUDIGZIRGGTM-UHFFFAOYSA-N
MW472.63 g/mol
LogP3.21
Rot. Bonds6

About 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one

1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 68776266) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one
PubChem CID68776266
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccccc2)cc1)N1CCN(CC(=O)N2CCN(C3CCC3)CC2)CC1
InChIInChI=1S/C29H36N4O2/c34-28(14-11-24-9-12-26(13-10-24)25-5-2-1-3-6-25)32-17-15-30(16-18-32)23-29(35)33-21-19-31(20-22-33)27-7-4-8-27/h1-3,5-6,9-14,27H,4,7-8,15-23H2
InChIKeySKTUDIGZIRGGTM-UHFFFAOYSA-N
XLogP3.21
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420859
(E)-1-[4-(4-cyclopentylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 134020859
(E)-1-(4-aminopiperidin-1-yl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 92926170
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-[3-(dimethylamino)phenyl]phenyl]piperazin-1-yl]ethanone
CID 58826279
(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 59670235
1-(4-cyclopentylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420860
2-(4-benzhydrylpiperazin-1-yl)-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 57442367
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 57442462
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-pyrimidin-5-ylphenyl)piperazin-1-yl]ethanone
CID 57443163
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 102603816
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 134033946
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 58826275

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one (CID 68776266) is 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one is O=C(C=Cc1ccc(-c2ccccc2)cc1)N1CCN(CC(=O)N2CCN(C3CCC3)CC2)CC1.
What is the InChIKey of 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is SKTUDIGZIRGGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c34-28(14-11-24-9-12-26(13-10-24)25-5-2-1-3-6-25)32-17-15-30(16-18-32)23-29(35)33-21-19-31(20-22-33)27-7-4-8-27/h1-3,5-6,9-14,27H,4,7-8,15-23H2.
What are the key properties of 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one?
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 472.63 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 68776266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).