2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide

C21H22N4O5 — CID 3443916

IUPAC2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCN(CCc1ccc([N+](=O)[O-])cc1)C(=O)c1coc(C(N)Cc2ccc(O)cc2)n1
InChIInChI=1S/C21H22N4O5/c1-24(11-10-14-2-6-16(7-3-14)25(28)29)21(27)19-13-30-20(23-19)18(22)12-15-4-8-17(26)9-5-15/h2-9,13,18,26H,10-12,22H2,1H3
InChIKeyWSRHHZPCIIJAPV-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.85
Rot. Bonds8

About 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide

2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 3443916) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID3443916
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCN(CCc1ccc([N+](=O)[O-])cc1)C(=O)c1coc(C(N)Cc2ccc(O)cc2)n1
InChIInChI=1S/C21H22N4O5/c1-24(11-10-14-2-6-16(7-3-14)25(28)29)21(27)19-13-30-20(23-19)18(22)12-15-4-8-17(26)9-5-15/h2-9,13,18,26H,10-12,22H2,1H3
InChIKeyWSRHHZPCIIJAPV-UHFFFAOYSA-N
XLogP2.85
TPSA135.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.85
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

2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 3856900
2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 3530922
2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide
CID 3833731
2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 3866332
2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
CID 3671354
2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 5237705
3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3802097
4-[(2R)-2-amino-2-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905807
2-(1-amino-2-phenylethyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide
CID 3270325
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 22847699
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide (CID 3443916) is 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide is CN(CCc1ccc([N+](=O)[O-])cc1)C(=O)c1coc(C(N)Cc2ccc(O)cc2)n1.
What is the InChIKey of 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is WSRHHZPCIIJAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-24(11-10-14-2-6-16(7-3-14)25(28)29)21(27)19-13-30-20(23-19)18(22)12-15-4-8-17(26)9-5-15/h2-9,13,18,26H,10-12,22H2,1H3.
What are the key properties of 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide?
2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3443916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).