acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide

C25H25N3O5 — CID 159729512

IUPACacetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(N2CC(COc3ccc(-c4ccccc4)cc3)OC2=O)cc1
InChIInChI=1S/C23H21N3O3.C2H4O2/c24-22(25)18-6-10-19(11-7-18)26-14-21(29-23(26)27)15-28-20-12-8-17(9-13-20)16-4-2-1-3-5-16;1-2(3)4/h1-13,21H,14-15H2,(H3,24,25);1H3,(H,3,4)
InChIKeyNBBFYCSTXRCVOU-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.13
Rot. Bonds6

About acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide

acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide (PubChem CID 159729512) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
PubChem CID159729512
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Nameacetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(N2CC(COc3ccc(-c4ccccc4)cc3)OC2=O)cc1
InChIInChI=1S/C23H21N3O3.C2H4O2/c24-22(25)18-6-10-19(11-7-18)26-14-21(29-23(26)27)15-28-20-12-8-17(9-13-20)16-4-2-1-3-5-16;1-2(3)4/h1-13,21H,14-15H2,(H3,24,25);1H3,(H,3,4)
InChIKeyNBBFYCSTXRCVOU-UHFFFAOYSA-N
XLogP4.13
TPSA125.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.13
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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Related Compounds

4-[2-oxo-5-[(4-propoxyphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10287062
methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
CID 18176781
ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate
CID 142248422
2-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide
CID 10194014
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid
CID 19356314
methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide
CID 139662327
2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid
CID 70026653
acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 158915368
4-[[3-(4-acetamidophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid
CID 18997196
[5-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-2-(phenylcarbamoyl)phenyl] acetate
CID 142248414
4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57111832
methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate
CID 18423296

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The IUPAC name of acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide (CID 159729512) is acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The canonical SMILES for acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(N2CC(COc3ccc(-c4ccccc4)cc3)OC2=O)cc1.
What is the InChIKey of acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The InChIKey is NBBFYCSTXRCVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3.C2H4O2/c24-22(25)18-6-10-19(11-7-18)26-14-21(29-23(26)27)15-28-20-12-8-17(9-13-20)16-4-2-1-3-5-16;1-2(3)4/h1-13,21H,14-15H2,(H3,24,25);1H3,(H,3,4).
What are the key properties of acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide has a molecular weight of 447.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 159729512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).