5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one

C24H31N3O4 — CID 18684866

IUPAC5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one
SMILESCc1cc(N2CC(CN)OC2=O)cc(C)c1C1(C)CN(COOCc2ccccc2)C1
InChIInChI=1S/C24H31N3O4/c1-17-9-20(27-12-21(11-25)31-23(27)28)10-18(2)22(17)24(3)14-26(15-24)16-30-29-13-19-7-5-4-6-8-19/h4-10,21H,11-16,25H2,1-3H3
InChIKeyAUTPIAUUTWKJRI-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.27
Rot. Bonds8

About 5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one

5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one (PubChem CID 18684866) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one
PubChem CID18684866
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one
SMILESCc1cc(N2CC(CN)OC2=O)cc(C)c1C1(C)CN(COOCc2ccccc2)C1
InChIInChI=1S/C24H31N3O4/c1-17-9-20(27-12-21(11-25)31-23(27)28)10-18(2)22(17)24(3)14-26(15-24)16-30-29-13-19-7-5-4-6-8-19/h4-10,21H,11-16,25H2,1-3H3
InChIKeyAUTPIAUUTWKJRI-UHFFFAOYSA-N
XLogP3.27
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one (CID 18684866) is 5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one is Cc1cc(N2CC(CN)OC2=O)cc(C)c1C1(C)CN(COOCc2ccccc2)C1.
What is the InChIKey of 5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one?
The InChIKey is AUTPIAUUTWKJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17-9-20(27-12-21(11-25)31-23(27)28)10-18(2)22(17)24(3)14-26(15-24)16-30-29-13-19-7-5-4-6-8-19/h4-10,21H,11-16,25H2,1-3H3.
What are the key properties of 5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one?
5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one has a molecular weight of 425.53 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-[4-[1-(benzylperoxymethyl)-3-methylazetidin-3-yl]-3,5-dimethylphenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 18684866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).