methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium

C22H26N5O3+ — CID 8592773

IUPACmethyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C22H25N5O3/c1-26(16-21-24-22(25-30-21)17-5-3-2-4-6-17)15-20(28)23-18-7-9-19(10-8-18)27-11-13-29-14-12-27/h2-10H,11-16H2,1H3,(H,23,28)/p+1
InChIKeyOJFALDALJNMSSA-UHFFFAOYSA-O
MW408.48 g/mol
LogP1.23
Rot. Bonds7

About methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium

methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium (PubChem CID 8592773) has the molecular formula C22H26N5O3+ and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium
PubChem CID8592773
Molecular FormulaC22H26N5O3+
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Namemethyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C22H25N5O3/c1-26(16-21-24-22(25-30-21)17-5-3-2-4-6-17)15-20(28)23-18-7-9-19(10-8-18)27-11-13-29-14-12-27/h2-10H,11-16H2,1H3,(H,23,28)/p+1
InChIKeyOJFALDALJNMSSA-UHFFFAOYSA-O
XLogP1.23
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2-anilino-2-oxoethyl)-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592839
N-(4-morpholin-4-ylphenyl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17354680
methyl-[(2-morpholin-4-ylphenyl)methyl]-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]azanium
CID 9267796
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium
CID 9037057
N-[[3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 46296149
[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 9029424
methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592985
methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]azanium
CID 8592781
N-(4-morpholin-4-ylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 26585016
2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-morpholin-4-ylphenyl)acetamide
CID 25238319
[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium
CID 8551916
(5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592692

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium?
The IUPAC name of methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium (CID 8592773) is methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium.
What is the SMILES notation for methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium?
The canonical SMILES for methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium is C[NH+](CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc(-c2ccccc2)no1.
What is the InChIKey of methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium?
The InChIKey is OJFALDALJNMSSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N5O3/c1-26(16-21-24-22(25-30-21)17-5-3-2-4-6-17)15-20(28)23-18-7-9-19(10-8-18)27-11-13-29-14-12-27/h2-10H,11-16H2,1H3,(H,23,28)/p+1.
What are the key properties of methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium?
methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium has a molecular weight of 408.48 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium is sourced from PubChem (CID 8592773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).