N-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide

C21H22N4O4 — CID 11531313

IUPACN-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3[N+](=O)[O-])noc2C)cc1
InChIInChI=1S/C21H22N4O4/c1-4-24(5-2)16-12-10-15(11-13-16)22-21(26)19-14(3)29-23-20(19)17-8-6-7-9-18(17)25(27)28/h6-13H,4-5H2,1-3H3,(H,22,26)
InChIKeyHOVHCAVTBXDSSR-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.66
Rot. Bonds7

About N-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide

N-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide (PubChem CID 11531313) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide
PubChem CID11531313
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3[N+](=O)[O-])noc2C)cc1
InChIInChI=1S/C21H22N4O4/c1-4-24(5-2)16-12-10-15(11-13-16)22-21(26)19-14(3)29-23-20(19)17-8-6-7-9-18(17)25(27)28/h6-13H,4-5H2,1-3H3,(H,22,26)
InChIKeyHOVHCAVTBXDSSR-UHFFFAOYSA-N
XLogP4.66
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide (CID 11531313) is N-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3[N+](=O)[O-])noc2C)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide?
The InChIKey is HOVHCAVTBXDSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-24(5-2)16-12-10-15(11-13-16)22-21(26)19-14(3)29-23-20(19)17-8-6-7-9-18(17)25(27)28/h6-13H,4-5H2,1-3H3,(H,22,26).
What are the key properties of N-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide?
N-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-5-methyl-3-(2-nitrophenyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 11531313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).