1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate

C24H20N4O5 — CID 24518636

IUPAC1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate
SMILESCC(OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C24H20N4O5/c1-16(22-26-27-23(33-22)18-10-6-3-7-11-18)32-24(29)20-14-19(28(30)31)12-13-21(20)25-15-17-8-4-2-5-9-17/h2-14,16,25H,15H2,1H3
InChIKeyINSMATYUPPTTIT-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.17
Rot. Bonds8

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate (PubChem CID 24518636) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate
PubChem CID24518636
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate
SMILESCC(OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C24H20N4O5/c1-16(22-26-27-23(33-22)18-10-6-3-7-11-18)32-24(29)20-14-19(28(30)31)12-13-21(20)25-15-17-8-4-2-5-9-17/h2-14,16,25H,15H2,1H3
InChIKeyINSMATYUPPTTIT-UHFFFAOYSA-N
XLogP5.17
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7825497
1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 7604536
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 25334206
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
cyanomethyl 2-(benzylamino)-5-nitrobenzoate
CID 27015357
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate
CID 46825417
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701394
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate
CID 46826920
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 9381271

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate?
The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate (CID 24518636) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate.
What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate?
The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate is CC(OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate?
The InChIKey is INSMATYUPPTTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-16(22-26-27-23(33-22)18-10-6-3-7-11-18)32-24(29)20-14-19(28(30)31)12-13-21(20)25-15-17-8-4-2-5-9-17/h2-14,16,25H,15H2,1H3.
What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate?
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate has a molecular weight of 444.45 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate is sourced from PubChem (CID 24518636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).