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

C22H25N3O7 — CID 158915368

IUPACacetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1cccc(N2CC(COc3ccc(C(C)=O)cc3OC)OC2=O)c1
InChIInChI=1S/C20H21N3O5.C2H4O2/c1-12(24)13-6-7-17(18(9-13)26-2)27-11-16-10-23(20(25)28-16)15-5-3-4-14(8-15)19(21)22;1-2(3)4/h3-9,16H,10-11H2,1-2H3,(H3,21,22);1H3,(H,3,4)
InChIKeyJHDWNBIEWXRLLE-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.68
Rot. Bonds7

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

acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide (PubChem CID 158915368) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
PubChem CID158915368
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Nameacetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1cccc(N2CC(COc3ccc(C(C)=O)cc3OC)OC2=O)c1
InChIInChI=1S/C20H21N3O5.C2H4O2/c1-12(24)13-6-7-17(18(9-13)26-2)27-11-16-10-23(20(25)28-16)15-5-3-4-14(8-15)19(21)22;1-2(3)4/h3-9,16H,10-11H2,1-2H3,(H3,21,22);1H3,(H,3,4)
InChIKeyJHDWNBIEWXRLLE-UHFFFAOYSA-N
XLogP2.68
TPSA152.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate
CID 142248422
3-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-(4-methoxyphenyl)benzamide
CID 91531422
acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 159729512
[5-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-2-(phenylcarbamoyl)phenyl] acetate
CID 142248414
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid
CID 19356314
5-[(4-chloro-2-methoxyphenoxy)methyl]-3-phenyl-1,3-oxazolidin-2-one
CID 59580305
2-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide
CID 10194014
methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide
CID 139662327
[2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
CID 142248378
3,4-dimethoxy-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]benzamide
CID 16920432
3-[5-[[2,4-dichloro-6-(piperidin-1-ylmethyl)phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10195577
3-[2-oxo-5-[[(2,4,6-trimethylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 70075003

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The IUPAC name of acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide (CID 158915368) is acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The canonical SMILES for acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1cccc(N2CC(COc3ccc(C(C)=O)cc3OC)OC2=O)c1.
What is the InChIKey of acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The InChIKey is JHDWNBIEWXRLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5.C2H4O2/c1-12(24)13-6-7-17(18(9-13)26-2)27-11-16-10-23(20(25)28-16)15-5-3-4-14(8-15)19(21)22;1-2(3)4/h3-9,16H,10-11H2,1-2H3,(H3,21,22);1H3,(H,3,4).
What are the key properties of acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide has a molecular weight of 443.46 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 158915368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).