N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide

C20H21N5O4 — CID 87028979

IUPACN-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide
SMILESCCN(Cc1cccc(NCc2nc(-c3cccc([N+](=O)[O-])c3)no2)c1)C(C)=O
InChIInChI=1S/C20H21N5O4/c1-3-24(14(2)26)13-15-6-4-8-17(10-15)21-12-19-22-20(23-29-19)16-7-5-9-18(11-16)25(27)28/h4-11,21H,3,12-13H2,1-2H3
InChIKeyTWKBWYLXSIGYFD-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.63
Rot. Bonds8

About N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide

N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide (PubChem CID 87028979) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide
PubChem CID87028979
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC NameN-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide
SMILESCCN(Cc1cccc(NCc2nc(-c3cccc([N+](=O)[O-])c3)no2)c1)C(C)=O
InChIInChI=1S/C20H21N5O4/c1-3-24(14(2)26)13-15-6-4-8-17(10-15)21-12-19-22-20(23-29-19)16-7-5-9-18(11-16)25(27)28/h4-11,21H,3,12-13H2,1-2H3
InChIKeyTWKBWYLXSIGYFD-UHFFFAOYSA-N
XLogP3.63
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate
CID 52702881
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline
CID 51224596
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-fluoren-2-amine
CID 60535421
N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 47046033
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylpropanamide
CID 83281923
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 60835770
N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83281472
3-(3-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55095768

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide?
The IUPAC name of N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide (CID 87028979) is N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide.
What is the SMILES notation for N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide?
The canonical SMILES for N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide is CCN(Cc1cccc(NCc2nc(-c3cccc([N+](=O)[O-])c3)no2)c1)C(C)=O.
What is the InChIKey of N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide?
The InChIKey is TWKBWYLXSIGYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-3-24(14(2)26)13-15-6-4-8-17(10-15)21-12-19-22-20(23-29-19)16-7-5-9-18(11-16)25(27)28/h4-11,21H,3,12-13H2,1-2H3.
What are the key properties of N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide?
N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide has a molecular weight of 395.42 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide is sourced from PubChem (CID 87028979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).