3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one

C22H25N3O5 — CID 133318497

IUPAC3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(OC2CCN(c3ccc([N+](=O)[O-])cc3N3CCOC3=O)CC2)cc1C
InChIInChI=1S/C22H25N3O5/c1-15-3-5-19(13-16(15)2)30-18-7-9-23(10-8-18)20-6-4-17(25(27)28)14-21(20)24-11-12-29-22(24)26/h3-6,13-14,18H,7-12H2,1-2H3
InChIKeyYVWPLIRNNJDXPV-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.22
Rot. Bonds5

About 3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one

3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one (PubChem CID 133318497) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one
PubChem CID133318497
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(OC2CCN(c3ccc([N+](=O)[O-])cc3N3CCOC3=O)CC2)cc1C
InChIInChI=1S/C22H25N3O5/c1-15-3-5-19(13-16(15)2)30-18-7-9-23(10-8-18)20-6-4-17(25(27)28)14-21(20)24-11-12-29-22(24)26/h3-6,13-14,18H,7-12H2,1-2H3
InChIKeyYVWPLIRNNJDXPV-UHFFFAOYSA-N
XLogP4.22
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[4-nitro-2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-N-phenylpiperidine-3-carboxamide
CID 96514701
1-(2-methyl-5-nitrophenyl)piperidin-4-amine
CID 62589225
4-(2-methoxyethoxy)-1-(2-methyl-4-nitrophenyl)piperidine
CID 133448476
3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
CID 133447063
3-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79736390
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine
CID 141372815
1-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]ethanol
CID 106837285
N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
CID 59597809
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
3-(3,4-dimethylphenoxy)cyclobutan-1-one
CID 66366173

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one (CID 133318497) is 3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one is Cc1ccc(OC2CCN(c3ccc([N+](=O)[O-])cc3N3CCOC3=O)CC2)cc1C.
What is the InChIKey of 3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one?
The InChIKey is YVWPLIRNNJDXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15-3-5-19(13-16(15)2)30-18-7-9-23(10-8-18)20-6-4-17(25(27)28)14-21(20)24-11-12-29-22(24)26/h3-6,13-14,18H,7-12H2,1-2H3.
What are the key properties of 3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one?
3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one has a molecular weight of 411.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 133318497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).