3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid

C25H30N2O3 — CID 6734987

IUPAC3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid
SMILESCc1cccc(CC(CC(=O)O)C(=O)N2CCN(CC=Cc3ccccc3)CC2)c1
InChIInChI=1S/C25H30N2O3/c1-20-7-5-10-22(17-20)18-23(19-24(28)29)25(30)27-15-13-26(14-16-27)12-6-11-21-8-3-2-4-9-21/h2-11,17,23H,12-16,18-19H2,1H3,(H,28,29)
InChIKeyMNWWUVMIMOJZDN-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.49
Rot. Bonds8

About 3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid

3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid (PubChem CID 6734987) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid
PubChem CID6734987
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid
SMILESCc1cccc(CC(CC(=O)O)C(=O)N2CCN(CC=Cc3ccccc3)CC2)c1
InChIInChI=1S/C25H30N2O3/c1-20-7-5-10-22(17-20)18-23(19-24(28)29)25(30)27-15-13-26(14-16-27)12-6-11-21-8-3-2-4-9-21/h2-11,17,23H,12-16,18-19H2,1H3,(H,28,29)
InChIKeyMNWWUVMIMOJZDN-UHFFFAOYSA-N
XLogP3.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327108
N-[(3-methylphenyl)methyl]-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 108945570
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1376911
1-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3-(3-methylphenyl)urea
CID 42704032
1-(4-acetylpiperazin-1-yl)-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]propan-1-one
CID 110408745
2,2-diphenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2838766
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
(3,5-dimethylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4649458
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
2-cyclopropyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 110414400
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 43876213

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid (CID 6734987) is 3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid is Cc1cccc(CC(CC(=O)O)C(=O)N2CCN(CC=Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid?
The InChIKey is MNWWUVMIMOJZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-20-7-5-10-22(17-20)18-23(19-24(28)29)25(30)27-15-13-26(14-16-27)12-6-11-21-8-3-2-4-9-21/h2-11,17,23H,12-16,18-19H2,1H3,(H,28,29).
What are the key properties of 3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid?
3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid has a molecular weight of 406.53 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 6734987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).