[2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium

C22H29N4O3+ — CID 9371226

About [2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium

[2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium (PubChem CID 9371226) has the molecular formula C22H29N4O3+ and a molecular weight of 397.50 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium.

Molecular Properties

• Compound Name: [2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium
• PubChem CID: 9371226
• Molecular Formula: C22H29N4O3+
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.22
• IUPAC Name: [2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium
• SMILES: CCC[NH+](CC(=O)Nc1ccc(C(C)(C)C)cc1)Cc1nnc(-c2ccco2)o1
• InChI: InChI=1S/C22H28N4O3/c1-5-12-26(15-20-24-25-21(29-20)18-7-6-13-28-18)14-19(27)23-17-10-8-16(9-11-17)22(2,3)4/h6-11,13H,5,12,14-15H2,1-4H3,(H,23,27)/p+1
• InChIKey: DFYFDDLGQFOHHD-UHFFFAOYSA-O
• XLogP: 3.06
• TPSA: 85.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium?

The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium (CID 9371226) is [2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium.

What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium?

The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium is CCC[NH+](CC(=O)Nc1ccc(C(C)(C)C)cc1)Cc1nnc(-c2ccco2)o1.

What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium?

The InChIKey is DFYFDDLGQFOHHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N4O3/c1-5-12-26(15-20-24-25-21(29-20)18-7-6-13-28-18)14-19(27)23-17-10-8-16(9-11-17)22(2,3)4/h6-11,13H,5,12,14-15H2,1-4H3,(H,23,27)/p+1.

What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium?

[2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium has a molecular weight of 397.50 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-tert-butylanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium is sourced from PubChem (CID 9371226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).