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

C23H32N4O3 — CID 70070818

IUPAC2-[1-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(CC2CC(c3ccc(C=NN4CCCCC4)cc3)=NO2)CC1
InChIInChI=1S/C23H32N4O3/c28-23(29)14-18-8-12-26(13-9-18)17-21-15-22(25-30-21)20-6-4-19(5-7-20)16-24-27-10-2-1-3-11-27/h4-7,16,18,21H,1-3,8-15,17H2,(H,28,29)
InChIKeySJOZDJGWANKMRH-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.19
Rot. Bonds7

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

2-[1-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 70070818) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[1-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID70070818
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name2-[1-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(CC2CC(c3ccc(C=NN4CCCCC4)cc3)=NO2)CC1
InChIInChI=1S/C23H32N4O3/c28-23(29)14-18-8-12-26(13-9-18)17-21-15-22(25-30-21)20-6-4-19(5-7-20)16-24-27-10-2-1-3-11-27/h4-7,16,18,21H,1-3,8-15,17H2,(H,28,29)
InChIKeySJOZDJGWANKMRH-UHFFFAOYSA-N
XLogP3.19
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid (CID 70070818) is 2-[1-[[3-[4-(piperidin-1-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-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(CC2CC(c3ccc(C=NN4CCCCC4)cc3)=NO2)CC1.
What is the InChIKey of 2-[1-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is SJOZDJGWANKMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c28-23(29)14-18-8-12-26(13-9-18)17-21-15-22(25-30-21)20-6-4-19(5-7-20)16-24-27-10-2-1-3-11-27/h4-7,16,18,21H,1-3,8-15,17H2,(H,28,29).
What are the key properties of 2-[1-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 412.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70070818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).