N,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline

C19H21N3O3 — CID 23267760

IUPACN,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline
SMILESCCN(CC)c1ccc(C2ON=C(c3ccccc3)C2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O3/c1-3-21(4-2)16-12-10-15(11-13-16)19-18(22(23)24)17(20-25-19)14-8-6-5-7-9-14/h5-13,18-19H,3-4H2,1-2H3
InChIKeyOJKIZQBRPLNMRW-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.65
Rot. Bonds6

About N,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline

N,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline (PubChem CID 23267760) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is N,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline.

Molecular Properties

Compound NameN,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline
PubChem CID23267760
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC NameN,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline
SMILESCCN(CC)c1ccc(C2ON=C(c3ccccc3)C2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O3/c1-3-21(4-2)16-12-10-15(11-13-16)19-18(22(23)24)17(20-25-19)14-8-6-5-7-9-14/h5-13,18-19H,3-4H2,1-2H3
InChIKeyOJKIZQBRPLNMRW-UHFFFAOYSA-N
XLogP3.65
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline?
The IUPAC name of N,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline (CID 23267760) is N,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline.
What is the SMILES notation for N,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline?
The canonical SMILES for N,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline is CCN(CC)c1ccc(C2ON=C(c3ccccc3)C2[N+](=O)[O-])cc1.
What is the InChIKey of N,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline?
The InChIKey is OJKIZQBRPLNMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-21(4-2)16-12-10-15(11-13-16)19-18(22(23)24)17(20-25-19)14-8-6-5-7-9-14/h5-13,18-19H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline?
N,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline has a molecular weight of 339.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline is sourced from PubChem (CID 23267760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).