6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one

C24H27N3O3 — CID 143767707

IUPAC6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2C/C=C/CN1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C24H27N3O3/c1-18-5-8-21(9-6-18)26-15-13-25(14-16-26)11-3-4-12-27-22-10-7-20(19(2)28)17-23(22)30-24(27)29/h3-10,17H,11-16H2,1-2H3/b4-3+
InChIKeyABIPKKIIFKDCMA-ONEGZZNKSA-N
MW405.50 g/mol
LogP3.48
Rot. Bonds6

About 6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one

6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one (PubChem CID 143767707) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one
PubChem CID143767707
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2C/C=C/CN1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C24H27N3O3/c1-18-5-8-21(9-6-18)26-15-13-25(14-16-26)11-3-4-12-27-22-10-7-20(19(2)28)17-23(22)30-24(27)29/h3-10,17H,11-16H2,1-2H3/b4-3+
InChIKeyABIPKKIIFKDCMA-ONEGZZNKSA-N
XLogP3.48
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one
CID 59630104
3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride
CID 157312560
6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 59630071
1-[4-[4-(3-methylbut-2-enyl)piperazin-1-yl]phenyl]ethanone
CID 39975587
6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride
CID 162329023
6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59630021
2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid
CID 94723457
6-methyl-3-prop-2-enyl-1,3-benzoxazol-2-one
CID 73054095
6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 10323416
6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 59630044
4-[4-(3-methylbut-2-enyl)piperazin-1-yl]benzamide
CID 56792247
6-(3-chlorobenzoyl)-5-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 25111658

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one (CID 143767707) is 6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one is CC(=O)c1ccc2c(c1)oc(=O)n2C/C=C/CN1CCN(c2ccc(C)cc2)CC1.
What is the InChIKey of 6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one?
The InChIKey is ABIPKKIIFKDCMA-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-18-5-8-21(9-6-18)26-15-13-25(14-16-26)11-3-4-12-27-22-10-7-20(19(2)28)17-23(22)30-24(27)29/h3-10,17H,11-16H2,1-2H3/b4-3+.
What are the key properties of 6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one?
6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one has a molecular weight of 405.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 143767707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).