3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one

C20H21N3O3 — CID 166853189

IUPAC3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCNc1ccc(/C=C/C(=O)N2C(=O)OCC2c2ccccc2)c(C)c1N
InChIInChI=1S/C20H21N3O3/c1-13-14(8-10-16(22-2)19(13)21)9-11-18(24)23-17(12-26-20(23)25)15-6-4-3-5-7-15/h3-11,17,22H,12,21H2,1-2H3/b11-9+
InChIKeyKTGHADLDXGOTIF-PKNBQFBNSA-N
MW351.41 g/mol
LogP3.35
Rot. Bonds4

About 3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one

3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 166853189) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID166853189
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCNc1ccc(/C=C/C(=O)N2C(=O)OCC2c2ccccc2)c(C)c1N
InChIInChI=1S/C20H21N3O3/c1-13-14(8-10-16(22-2)19(13)21)9-11-18(24)23-17(12-26-20(23)25)15-6-4-3-5-7-15/h3-11,17,22H,12,21H2,1-2H3/b11-9+
InChIKeyKTGHADLDXGOTIF-PKNBQFBNSA-N
XLogP3.35
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 166853189) is 3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is CNc1ccc(/C=C/C(=O)N2C(=O)OCC2c2ccccc2)c(C)c1N.
What is the InChIKey of 3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is KTGHADLDXGOTIF-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13-14(8-10-16(22-2)19(13)21)9-11-18(24)23-17(12-26-20(23)25)15-6-4-3-5-7-15/h3-11,17,22H,12,21H2,1-2H3/b11-9+.
What are the key properties of 3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 351.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 166853189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).