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

C21H29N5O4 — CID 18407553

IUPAC2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC2CC(c3ccc(/C=N/N4CCOCC4)cc3)=NO2)CC1
InChIInChI=1S/C21H29N5O4/c27-21(28)16-25-7-5-24(6-8-25)15-19-13-20(23-30-19)18-3-1-17(2-4-18)14-22-26-9-11-29-12-10-26/h1-4,14,19H,5-13,15-16H2,(H,27,28)/b22-14+
InChIKeyVBRSTTMVQGNQFR-HYARGMPZSA-N
MW415.49 g/mol
LogP0.55
Rot. Bonds7

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

2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 18407553) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[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-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID18407553
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC2CC(c3ccc(/C=N/N4CCOCC4)cc3)=NO2)CC1
InChIInChI=1S/C21H29N5O4/c27-21(28)16-25-7-5-24(6-8-25)15-19-13-20(23-30-19)18-3-1-17(2-4-18)14-22-26-9-11-29-12-10-26/h1-4,14,19H,5-13,15-16H2,(H,27,28)/b22-14+
InChIKeyVBRSTTMVQGNQFR-HYARGMPZSA-N
XLogP0.55
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.55
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-[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-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 18407553) is 2-[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-[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-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CC2CC(c3ccc(/C=N/N4CCOCC4)cc3)=NO2)CC1.
What is the InChIKey of 2-[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 VBRSTTMVQGNQFR-HYARGMPZSA-N. The full InChI is InChI=1S/C21H29N5O4/c27-21(28)16-25-7-5-24(6-8-25)15-19-13-20(23-30-19)18-3-1-17(2-4-18)14-22-26-9-11-29-12-10-26/h1-4,14,19H,5-13,15-16H2,(H,27,28)/b22-14+.
What are the key properties of 2-[4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[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 415.49 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 18407553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).