4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

C21H23N5O4 — CID 86904266

IUPAC4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
SMILESCC(C)c1noc(CCNC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H23N5O4/c1-14(2)20-24-19(30-25-20)10-11-22-21(27)16-8-9-17(18(12-16)26(28)29)23-13-15-6-4-3-5-7-15/h3-9,12,14,23H,10-11,13H2,1-2H3,(H,22,27)
InChIKeyOLTKTDJEFSLTQU-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.69
Rot. Bonds9

About 4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide (PubChem CID 86904266) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
PubChem CID86904266
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
SMILESCC(C)c1noc(CCNC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H23N5O4/c1-14(2)20-24-19(30-25-20)10-11-22-21(27)16-8-9-17(18(12-16)26(28)29)23-13-15-6-4-3-5-7-15/h3-9,12,14,23H,10-11,13H2,1-2H3,(H,22,27)
InChIKeyOLTKTDJEFSLTQU-UHFFFAOYSA-N
XLogP3.69
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
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

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CID 35864190
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CID 110887436
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CID 120946957
1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea
CID 9150303
N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 71689800
5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 133295642
[3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 55754589
2-hydroxy-2-phenyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 111538352
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405736

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide?
The IUPAC name of 4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide (CID 86904266) is 4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide?
The canonical SMILES for 4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide is CC(C)c1noc(CCNC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide?
The InChIKey is OLTKTDJEFSLTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-14(2)20-24-19(30-25-20)10-11-22-21(27)16-8-9-17(18(12-16)26(28)29)23-13-15-6-4-3-5-7-15/h3-9,12,14,23H,10-11,13H2,1-2H3,(H,22,27).
What are the key properties of 4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide?
4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide has a molecular weight of 409.45 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 86904266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).