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

C23H34N4O3 — CID 70070816

IUPAC2-[1-[[3-[4-(piperidine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C2CC(CN3CCC(CC(=O)O)CC3)ON2)cc1)N1CCCCC1
InChIInChI=1S/C23H34N4O3/c24-23(27-10-2-1-3-11-27)19-6-4-18(5-7-19)21-15-20(30-25-21)16-26-12-8-17(9-13-26)14-22(28)29/h4-7,17,20-21,24-25H,1-3,8-16H2,(H,28,29)/b24-23-
InChIKeyAHVCITVGDJIDBD-VHXPQNKSSA-N
MW414.55 g/mol
LogP3.02
Rot. Bonds6

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

2-[1-[[3-[4-(piperidine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 70070816) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[1-[[3-[4-(piperidine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[4-(piperidine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID70070816
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name2-[1-[[3-[4-(piperidine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C2CC(CN3CCC(CC(=O)O)CC3)ON2)cc1)N1CCCCC1
InChIInChI=1S/C23H34N4O3/c24-23(27-10-2-1-3-11-27)19-6-4-18(5-7-19)21-15-20(30-25-21)16-26-12-8-17(9-13-26)14-22(28)29/h4-7,17,20-21,24-25H,1-3,8-16H2,(H,28,29)/b24-23-
InChIKeyAHVCITVGDJIDBD-VHXPQNKSSA-N
XLogP3.02
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[4-(piperidine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[3-[4-(piperidine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid (CID 70070816) is 2-[1-[[3-[4-(piperidine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-[4-(piperidine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-[4-(piperidine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid is [H]/N=C(/c1ccc(C2CC(CN3CCC(CC(=O)O)CC3)ON2)cc1)N1CCCCC1.
What is the InChIKey of 2-[1-[[3-[4-(piperidine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is AHVCITVGDJIDBD-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H34N4O3/c24-23(27-10-2-1-3-11-27)19-6-4-18(5-7-19)21-15-20(30-25-21)16-26-12-8-17(9-13-26)14-22(28)29/h4-7,17,20-21,24-25H,1-3,8-16H2,(H,28,29)/b24-23-.
What are the key properties of 2-[1-[[3-[4-(piperidine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[3-[4-(piperidine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 414.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[4-(piperidine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70070816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).