2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

C27H35N5O3 — CID 70118268

IUPAC2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESCC1CN(CC2CC(c3ccc(C=NNCCc4ccccc4)cc3)=NO2)CC(C)N1CC(=O)O
InChIInChI=1S/C27H35N5O3/c1-20-16-31(17-21(2)32(20)19-27(33)34)18-25-14-26(30-35-25)24-10-8-23(9-11-24)15-29-28-13-12-22-6-4-3-5-7-22/h3-11,15,20-21,25,28H,12-14,16-19H2,1-2H3,(H,33,34)
InChIKeyLVPAYDCLEIAULQ-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.83
Rot. Bonds10

About 2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 70118268) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID70118268
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESCC1CN(CC2CC(c3ccc(C=NNCCc4ccccc4)cc3)=NO2)CC(C)N1CC(=O)O
InChIInChI=1S/C27H35N5O3/c1-20-16-31(17-21(2)32(20)19-27(33)34)18-25-14-26(30-35-25)24-10-8-23(9-11-24)15-29-28-13-12-22-6-4-3-5-7-22/h3-11,15,20-21,25,28H,12-14,16-19H2,1-2H3,(H,33,34)
InChIKeyLVPAYDCLEIAULQ-UHFFFAOYSA-N
XLogP2.83
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 70119930
2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid
CID 70118789
2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid
CID 70118588
2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid
CID 70118701
2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70119530
2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 70121105
3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid
CID 70118323
3-benzyl-1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790425
4-phenyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-ol
CID 135112395
5-(iodomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 72741218
2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid
CID 18407607
2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 18407634

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 70118268) is 2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is CC1CN(CC2CC(c3ccc(C=NNCCc4ccccc4)cc3)=NO2)CC(C)N1CC(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is LVPAYDCLEIAULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-20-16-31(17-21(2)32(20)19-27(33)34)18-25-14-26(30-35-25)24-10-8-23(9-11-24)15-29-28-13-12-22-6-4-3-5-7-22/h3-11,15,20-21,25,28H,12-14,16-19H2,1-2H3,(H,33,34).
What are the key properties of 2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 477.61 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 70118268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).