4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide

C21H25N5O2 — CID 57111832

IUPAC4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCN(c4ccccc4)CC3)OC2=O)cc1
InChIInChI=1S/C21H25N5O2/c22-20(23)16-6-8-18(9-7-16)26-15-19(28-21(26)27)14-24-10-12-25(13-11-24)17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H3,22,23)
InChIKeyBPPJKILWVVCCJY-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.12
Rot. Bonds5

About 4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide

4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide (PubChem CID 57111832) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
PubChem CID57111832
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCN(c4ccccc4)CC3)OC2=O)cc1
InChIInChI=1S/C21H25N5O2/c22-20(23)16-6-8-18(9-7-16)26-15-19(28-21(26)27)14-24-10-12-25(13-11-24)17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H3,22,23)
InChIKeyBPPJKILWVVCCJY-UHFFFAOYSA-N
XLogP2.12
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.12
H-Bond Donors ≤ 52
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 4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The IUPAC name of 4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide (CID 57111832) is 4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The canonical SMILES for 4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CC(CN3CCN(c4ccccc4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The InChIKey is BPPJKILWVVCCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c22-20(23)16-6-8-18(9-7-16)26-15-19(28-21(26)27)14-24-10-12-25(13-11-24)17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H3,22,23).
What are the key properties of 4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide has a molecular weight of 379.46 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 57111832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).