N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline

C19H23N3O3 — CID 743655

IUPACN,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline
SMILESCCN(CC)c1ccc([C@H]2NC[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIInChI=1S/C19H23N3O3/c1-3-21(4-2)16-9-7-15(8-10-16)19-20-13-18(25-19)14-5-11-17(12-6-14)22(23)24/h5-12,18-20H,3-4,13H2,1-2H3/t18-,19-/m0/s1
InChIKeyPKLBKECPTTUKNK-OALUTQOASA-N
MW341.41 g/mol
LogP3.80
Rot. Bonds6

About N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline

N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline (PubChem CID 743655) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline
PubChem CID743655
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline
SMILESCCN(CC)c1ccc([C@H]2NC[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIInChI=1S/C19H23N3O3/c1-3-21(4-2)16-9-7-15(8-10-16)19-20-13-18(25-19)14-5-11-17(12-6-14)22(23)24/h5-12,18-20H,3-4,13H2,1-2H3/t18-,19-/m0/s1
InChIKeyPKLBKECPTTUKNK-OALUTQOASA-N
XLogP3.80
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline
CID 794908
(2R,5R)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 6999249
2-(2,6-dichlorophenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 69234335
(2R,5S)-2-(2-chlorophenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 726620
(2R,5S)-2-(2-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 765982
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
(N-ethyl-4-nitroanilino)methanol
CID 19938996
2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 596509
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]acetaldehyde
CID 10913969
N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133274078
(2S,6S)-2-(4-nitrophenyl)-6-phenyl-1,3-oxazinan-4-one
CID 102323795

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline?
The IUPAC name of N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline (CID 743655) is N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline is CCN(CC)c1ccc([C@H]2NC[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1.
What is the InChIKey of N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline?
The InChIKey is PKLBKECPTTUKNK-OALUTQOASA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-21(4-2)16-9-7-15(8-10-16)19-20-13-18(25-19)14-5-11-17(12-6-14)22(23)24/h5-12,18-20H,3-4,13H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline?
N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline has a molecular weight of 341.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline is sourced from PubChem (CID 743655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).