1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol

C24H29N5O5 — CID 46150931

IUPAC1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol
SMILESO=[N+]([O-])c1ccc(-c2noc(CCN(Cc3ccccc3)CC(O)CN3CCOCC3)n2)cc1
InChIInChI=1S/C24H29N5O5/c30-22(17-27-12-14-33-15-13-27)18-28(16-19-4-2-1-3-5-19)11-10-23-25-24(26-34-23)20-6-8-21(9-7-20)29(31)32/h1-9,22,30H,10-18H2
InChIKeyASANYJKRQTVVQR-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.38
Rot. Bonds11

About 1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol

1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol (PubChem CID 46150931) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol
PubChem CID46150931
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol
SMILESO=[N+]([O-])c1ccc(-c2noc(CCN(Cc3ccccc3)CC(O)CN3CCOCC3)n2)cc1
InChIInChI=1S/C24H29N5O5/c30-22(17-27-12-14-33-15-13-27)18-28(16-19-4-2-1-3-5-19)11-10-23-25-24(26-34-23)20-6-8-21(9-7-20)29(31)32/h1-9,22,30H,10-18H2
InChIKeyASANYJKRQTVVQR-UHFFFAOYSA-N
XLogP2.38
TPSA118.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 46014617
(E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide
CID 83279134
1-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-3-morpholin-4-ylpropan-2-ol
CID 111916477
N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxy-N-propylacetamide
CID 90488564
1-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 42794999
1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 46014400
(2R)-1-[benzyl-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol
CID 93181416
[2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate
CID 42838949
2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 174698707
1-morpholin-4-yl-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762654
1-morpholin-4-yl-3-(4-nitro-2-phenylphenoxy)propan-2-ol
CID 21396178
1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol
CID 46015533

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol (CID 46150931) is 1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol is O=[N+]([O-])c1ccc(-c2noc(CCN(Cc3ccccc3)CC(O)CN3CCOCC3)n2)cc1.
What is the InChIKey of 1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is ASANYJKRQTVVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c30-22(17-27-12-14-33-15-13-27)18-28(16-19-4-2-1-3-5-19)11-10-23-25-24(26-34-23)20-6-8-21(9-7-20)29(31)32/h1-9,22,30H,10-18H2.
What are the key properties of 1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol?
1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 467.53 g/mol, XLogP of 2.38, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 46150931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).