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

C22H30N4O4 — CID 70071017

IUPAC2-[1-[[3-[4-(morpholin-4-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(CC2CC(c3ccc(C=NN4CCOCC4)cc3)=NO2)CC1
InChIInChI=1S/C22H30N4O4/c27-22(28)13-17-5-7-25(8-6-17)16-20-14-21(24-30-20)19-3-1-18(2-4-19)15-23-26-9-11-29-12-10-26/h1-4,15,17,20H,5-14,16H2,(H,27,28)
InChIKeyDTIMIHWRBNTKNE-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.03
Rot. Bonds7

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

2-[1-[[3-[4-(morpholin-4-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 70071017) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[1-[[3-[4-(morpholin-4-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[4-(morpholin-4-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID70071017
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name2-[1-[[3-[4-(morpholin-4-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(CC2CC(c3ccc(C=NN4CCOCC4)cc3)=NO2)CC1
InChIInChI=1S/C22H30N4O4/c27-22(28)13-17-5-7-25(8-6-17)16-20-14-21(24-30-20)19-3-1-18(2-4-19)15-23-26-9-11-29-12-10-26/h1-4,15,17,20H,5-14,16H2,(H,27,28)
InChIKeyDTIMIHWRBNTKNE-UHFFFAOYSA-N
XLogP2.03
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-[[3-[4-(morpholin-4-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[3-[4-(morpholin-4-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid (CID 70071017) is 2-[1-[[3-[4-(morpholin-4-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-[4-(morpholin-4-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-[4-(morpholin-4-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(CC2CC(c3ccc(C=NN4CCOCC4)cc3)=NO2)CC1.
What is the InChIKey of 2-[1-[[3-[4-(morpholin-4-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is DTIMIHWRBNTKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c27-22(28)13-17-5-7-25(8-6-17)16-20-14-21(24-30-20)19-3-1-18(2-4-19)15-23-26-9-11-29-12-10-26/h1-4,15,17,20H,5-14,16H2,(H,27,28).
What are the key properties of 2-[1-[[3-[4-(morpholin-4-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[3-[4-(morpholin-4-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 414.51 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[4-(morpholin-4-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70071017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).