2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid

C21H32N4O3 — CID 90907597

IUPAC2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
SMILESCCC/N=N/Cc1ccc(C2CC(CC3CCN(CC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C21H32N4O3/c1-2-9-22-23-14-17-3-5-18(6-4-17)20-13-19(28-24-20)12-16-7-10-25(11-8-16)15-21(26)27/h3-6,16,19-20,24H,2,7-15H2,1H3,(H,26,27)/b23-22+
InChIKeyHJXZIIORMGWPBV-GHVJWSGMSA-N
MW388.51 g/mol
LogP3.57
Rot. Bonds9

About 2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid

2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 90907597) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID90907597
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
SMILESCCC/N=N/Cc1ccc(C2CC(CC3CCN(CC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C21H32N4O3/c1-2-9-22-23-14-17-3-5-18(6-4-17)20-13-19(28-24-20)12-16-7-10-25(11-8-16)15-21(26)27/h3-6,16,19-20,24H,2,7-15H2,1H3,(H,26,27)/b23-22+
InChIKeyHJXZIIORMGWPBV-GHVJWSGMSA-N
XLogP3.57
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid (CID 90907597) is 2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid is CCC/N=N/Cc1ccc(C2CC(CC3CCN(CC(=O)O)CC3)ON2)cc1.
What is the InChIKey of 2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is HJXZIIORMGWPBV-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-2-9-22-23-14-17-3-5-18(6-4-17)20-13-19(28-24-20)12-16-7-10-25(11-8-16)15-21(26)27/h3-6,16,19-20,24H,2,7-15H2,1H3,(H,26,27)/b23-22+.
What are the key properties of 2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid?
2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 388.51 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 90907597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).