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

C23H33N5O4 — CID 18407595

IUPAC2-[2,6-dimethyl-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESCC1CN(CC2CC(c3ccc(/C=N/N4CCOCC4)cc3)=NO2)CC(C)N1CC(=O)O
InChIInChI=1S/C23H33N5O4/c1-17-13-26(14-18(2)28(17)16-23(29)30)15-21-11-22(25-32-21)20-5-3-19(4-6-20)12-24-27-7-9-31-10-8-27/h3-6,12,17-18,21H,7-11,13-16H2,1-2H3,(H,29,30)/b24-12+
InChIKeyTUWFRIUEPQUWEM-WYMPLXKRSA-N
MW443.55 g/mol
LogP1.32
Rot. Bonds7

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

2-[2,6-dimethyl-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 18407595) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]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-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID18407595
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name2-[2,6-dimethyl-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESCC1CN(CC2CC(c3ccc(/C=N/N4CCOCC4)cc3)=NO2)CC(C)N1CC(=O)O
InChIInChI=1S/C23H33N5O4/c1-17-13-26(14-18(2)28(17)16-23(29)30)15-21-11-22(25-32-21)20-5-3-19(4-6-20)12-24-27-7-9-31-10-8-27/h3-6,12,17-18,21H,7-11,13-16H2,1-2H3,(H,29,30)/b24-12+
InChIKeyTUWFRIUEPQUWEM-WYMPLXKRSA-N
XLogP1.32
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]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-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 18407595) is 2-[2,6-dimethyl-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]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-[(E)-morpholin-4-yliminomethyl]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-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is CC1CN(CC2CC(c3ccc(/C=N/N4CCOCC4)cc3)=NO2)CC(C)N1CC(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is TUWFRIUEPQUWEM-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-17-13-26(14-18(2)28(17)16-23(29)30)15-21-11-22(25-32-21)20-5-3-19(4-6-20)12-24-27-7-9-31-10-8-27/h3-6,12,17-18,21H,7-11,13-16H2,1-2H3,(H,29,30)/b24-12+.
What are the key properties of 2-[2,6-dimethyl-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[2,6-dimethyl-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 443.55 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 18407595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).