imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium

C20H21N4O4+ — CID 126957979

IUPACimino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium
SMILESCOc1ccc(C(C)C(N=[N+]=N)C(=O)N2C(=O)OCC2c2ccccc2)cc1
InChIInChI=1S/C20H21N4O4/c1-13(14-8-10-16(27-2)11-9-14)18(22-23-21)19(25)24-17(12-28-20(24)26)15-6-4-3-5-7-15/h3-11,13,17-18,21H,12H2,1-2H3/q+1
InChIKeyBLQLPVMEXDNHRI-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.44
Rot. Bonds6

About imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium

imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium (PubChem CID 126957979) has the molecular formula C20H21N4O4+ and a molecular weight of 381.41 g/mol. Its IUPAC name is imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium.

Molecular Properties

Compound Nameimino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium
PubChem CID126957979
Molecular FormulaC20H21N4O4+
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Nameimino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium
SMILESCOc1ccc(C(C)C(N=[N+]=N)C(=O)N2C(=O)OCC2c2ccccc2)cc1
InChIInChI=1S/C20H21N4O4/c1-13(14-8-10-16(27-2)11-9-14)18(22-23-21)19(25)24-17(12-28-20(24)26)15-6-4-3-5-7-15/h3-11,13,17-18,21H,12H2,1-2H3/q+1
InChIKeyBLQLPVMEXDNHRI-UHFFFAOYSA-N
XLogP3.44
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 135238850
(4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 99946142
(4S)-4-phenyl-3-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
CID 15472864
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
(4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10023128
(4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10961002
(2R,3R)-1,4-bis[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2,3-diphenylbutane-1,4-dione
CID 10482928
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
(4R)-3-[(3S,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 155019869
(4S)-4-phenyl-3-[(2R)-2-[(1S)-1-phenylethyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 126708215
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
(4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10050025

Frequently Asked Questions

What is the IUPAC name of imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium?
The IUPAC name of imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium (CID 126957979) is imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium.
What is the SMILES notation for imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium?
The canonical SMILES for imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium is COc1ccc(C(C)C(N=[N+]=N)C(=O)N2C(=O)OCC2c2ccccc2)cc1.
What is the InChIKey of imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium?
The InChIKey is BLQLPVMEXDNHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N4O4/c1-13(14-8-10-16(27-2)11-9-14)18(22-23-21)19(25)24-17(12-28-20(24)26)15-6-4-3-5-7-15/h3-11,13,17-18,21H,12H2,1-2H3/q+1.
What are the key properties of imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium?
imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium has a molecular weight of 381.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium is sourced from PubChem (CID 126957979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).