4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide

C19H27N3O2 — CID 66792788

IUPAC4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide
SMILESCNC(=O)C=CC(=O)N1CCN(c2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C19H27N3O2/c1-19(2,3)15-7-5-6-8-16(15)21-11-13-22(14-12-21)18(24)10-9-17(23)20-4/h5-10H,11-14H2,1-4H3,(H,20,23)
InChIKeyUSGGOSXJCMORIV-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.93
Rot. Bonds3

About 4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide

4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide (PubChem CID 66792788) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide
PubChem CID66792788
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide
SMILESCNC(=O)C=CC(=O)N1CCN(c2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C19H27N3O2/c1-19(2,3)15-7-5-6-8-16(15)21-11-13-22(14-12-21)18(24)10-9-17(23)20-4/h5-10H,11-14H2,1-4H3,(H,20,23)
InChIKeyUSGGOSXJCMORIV-UHFFFAOYSA-N
XLogP1.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide with MolForge

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Related Compounds

methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502
2-[[4-(2-tert-butylphenyl)piperazine-1-carbonyl]amino]acetic acid
CID 46931248
[4-(2-tert-butylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 66792715
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 91049311
N-butyl-4-(2-tert-butylphenyl)piperazine-1-carboxamide
CID 113103888
2-[4-(2-tert-butylphenyl)piperazin-1-yl]-N'-methanimidoyl-2-oxoethanimidamide
CID 91451924
(Z)-N-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enamide
CID 90066059
methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate
CID 851905
N-methyl-2-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide
CID 166406112
(Z)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 46784567
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113076496
3-(4-tert-butylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 3260557

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide?
The IUPAC name of 4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide (CID 66792788) is 4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide.
What is the SMILES notation for 4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide?
The canonical SMILES for 4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide is CNC(=O)C=CC(=O)N1CCN(c2ccccc2C(C)(C)C)CC1.
What is the InChIKey of 4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide?
The InChIKey is USGGOSXJCMORIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-19(2,3)15-7-5-6-8-16(15)21-11-13-22(14-12-21)18(24)10-9-17(23)20-4/h5-10H,11-14H2,1-4H3,(H,20,23).
What are the key properties of 4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide?
4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide has a molecular weight of 329.44 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide is sourced from PubChem (CID 66792788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).