3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one

C21H22ClN3O5 — CID 133319989

IUPAC3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1cc([N+](=O)[O-])ccc1NCC1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C21H22ClN3O5/c22-17-4-2-1-3-16(17)21(7-10-29-11-8-21)14-23-18-6-5-15(25(27)28)13-19(18)24-9-12-30-20(24)26/h1-6,13,23H,7-12,14H2
InChIKeyFRPJPBFNTQRUPH-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.37
Rot. Bonds6

About 3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one

3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one (PubChem CID 133319989) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is 3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
PubChem CID133319989
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Name3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1cc([N+](=O)[O-])ccc1NCC1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C21H22ClN3O5/c22-17-4-2-1-3-16(17)21(7-10-29-11-8-21)14-23-18-6-5-15(25(27)28)13-19(18)24-9-12-30-20(24)26/h1-6,13,23H,7-12,14H2
InChIKeyFRPJPBFNTQRUPH-UHFFFAOYSA-N
XLogP4.37
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
CID 133447063
3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one
CID 71998112
4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide
CID 133319980
3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
CID 133320785
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine
CID 133329622
3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one
CID 133380192
4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide
CID 119124160
N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 133311481
(3R)-1-[4-nitro-2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-N-phenylpiperidine-3-carboxamide
CID 96514701
2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705574
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386677
4-(2-chloro-4-nitrophenyl)morpholin-3-one
CID 69051891

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one (CID 133319989) is 3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one is O=C1OCCN1c1cc([N+](=O)[O-])ccc1NCC1(c2ccccc2Cl)CCOCC1.
What is the InChIKey of 3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one?
The InChIKey is FRPJPBFNTQRUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c22-17-4-2-1-3-16(17)21(7-10-29-11-8-21)14-23-18-6-5-15(25(27)28)13-19(18)24-9-12-30-20(24)26/h1-6,13,23H,7-12,14H2.
What are the key properties of 3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one?
3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one has a molecular weight of 431.88 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 133319989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).