methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C22H26N5O4+ — CID 8622135

IUPACmethyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(C)c1
InChIInChI=1S/C22H25N5O4/c1-13-10-14(2)20(15(3)11-13)23-19(28)12-26(5)16(4)21-24-25-22(31-21)17-6-8-18(9-7-17)27(29)30/h6-11,16H,12H2,1-5H3,(H,23,28)/p+1/t16-/m1/s1
InChIKeyBBUAQWWXGWGSQN-MRXNPFEDSA-O
MW424.48 g/mol
LogP2.78
Rot. Bonds7

About methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 8622135) has the molecular formula C22H26N5O4+ and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
PubChem CID8622135
Molecular FormulaC22H26N5O4+
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Namemethyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(C)c1
InChIInChI=1S/C22H25N5O4/c1-13-10-14(2)20(15(3)11-13)23-19(28)12-26(5)16(4)21-24-25-22(31-21)17-6-8-18(9-7-17)27(29)30/h6-11,16H,12H2,1-5H3,(H,23,28)/p+1/t16-/m1/s1
InChIKeyBBUAQWWXGWGSQN-MRXNPFEDSA-O
XLogP2.78
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8695671
2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 8682124
[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8786329
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8681850
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8768311
[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium
CID 8816386
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339514
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 7716406
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499

Frequently Asked Questions

What is the IUPAC name of methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The IUPAC name of methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 8622135) is methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.
What is the SMILES notation for methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The canonical SMILES for methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is Cc1cc(C)c(NC(=O)C[NH+](C)[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(C)c1.
What is the InChIKey of methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The InChIKey is BBUAQWWXGWGSQN-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H25N5O4/c1-13-10-14(2)20(15(3)11-13)23-19(28)12-26(5)16(4)21-24-25-22(31-21)17-6-8-18(9-7-17)27(29)30/h6-11,16H,12H2,1-5H3,(H,23,28)/p+1/t16-/m1/s1.
What are the key properties of methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 424.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 8622135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).