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

C25H39N5O3 — CID 70070470

IUPAC2-[1-[[3-[4-(4-propylpiperazine-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)N1CCN(CCC)CC1
InChIInChI=1S/C25H39N5O3/c1-2-9-28-12-14-30(15-13-28)25(26)21-5-3-20(4-6-21)23-17-22(33-27-23)18-29-10-7-19(8-11-29)16-24(31)32/h3-6,19,22-23,26-27H,2,7-18H2,1H3,(H,31,32)/b26-25-
InChIKeyJEOYYLVBQQPJAF-QPLCGJKRSA-N
MW457.62 g/mol
LogP2.56
Rot. Bonds8

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

2-[1-[[3-[4-(4-propylpiperazine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 70070470) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[1-[[3-[4-(4-propylpiperazine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[4-(4-propylpiperazine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID70070470
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Name2-[1-[[3-[4-(4-propylpiperazine-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)N1CCN(CCC)CC1
InChIInChI=1S/C25H39N5O3/c1-2-9-28-12-14-30(15-13-28)25(26)21-5-3-20(4-6-21)23-17-22(33-27-23)18-29-10-7-19(8-11-29)16-24(31)32/h3-6,19,22-23,26-27H,2,7-18H2,1H3,(H,31,32)/b26-25-
InChIKeyJEOYYLVBQQPJAF-QPLCGJKRSA-N
XLogP2.56
TPSA92.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-propylpiperazine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[3-[4-(4-propylpiperazine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid (CID 70070470) is 2-[1-[[3-[4-(4-propylpiperazine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-[4-(4-propylpiperazine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-[4-(4-propylpiperazine-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)N1CCN(CCC)CC1.
What is the InChIKey of 2-[1-[[3-[4-(4-propylpiperazine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is JEOYYLVBQQPJAF-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-2-9-28-12-14-30(15-13-28)25(26)21-5-3-20(4-6-21)23-17-22(33-27-23)18-29-10-7-19(8-11-29)16-24(31)32/h3-6,19,22-23,26-27H,2,7-18H2,1H3,(H,31,32)/b26-25-.
What are the key properties of 2-[1-[[3-[4-(4-propylpiperazine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[3-[4-(4-propylpiperazine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 457.62 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[4-(4-propylpiperazine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70070470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).