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

C21H22N4O4 — CID 3856900

IUPAC2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCN(CCc1ccc([N+](=O)[O-])cc1)C(=O)c1coc(C(N)Cc2ccccc2)n1
InChIInChI=1S/C21H22N4O4/c1-24(12-11-15-7-9-17(10-8-15)25(27)28)21(26)19-14-29-20(23-19)18(22)13-16-5-3-2-4-6-16/h2-10,14,18H,11-13,22H2,1H3
InChIKeyLKDIACRVGJDFIC-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.14
Rot. Bonds8

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

2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 3856900) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID3856900
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCN(CCc1ccc([N+](=O)[O-])cc1)C(=O)c1coc(C(N)Cc2ccccc2)n1
InChIInChI=1S/C21H22N4O4/c1-24(12-11-15-7-9-17(10-8-15)25(27)28)21(26)19-14-29-20(23-19)18(22)13-16-5-3-2-4-6-16/h2-10,14,18H,11-13,22H2,1H3
InChIKeyLKDIACRVGJDFIC-UHFFFAOYSA-N
XLogP3.14
TPSA115.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
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-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 3443916
2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 3530922
2-(1-amino-2-phenylethyl)-N-(4-phenylbutyl)-1,3-oxazole-4-carboxamide
CID 3798183
2-(1-amino-2-phenylethyl)-N-(4-ethylphenyl)-1,3-oxazole-4-carboxamide
CID 3426251
2-(1-amino-2-phenylethyl)-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 3807301
3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3802097
2-(1-amino-2-phenylethyl)-N-(4-bromophenyl)-1,3-oxazole-4-carboxamide
CID 3682218
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
CID 3798181
benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058223
(2R)-2-amino-N-methyl-N-(2-phenylethyl)propanamide
CID 78973247
2-[amino-(4-nitrophenyl)sulfonylamino]-N-methyl-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide
CID 20674768

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide (CID 3856900) is 2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide is CN(CCc1ccc([N+](=O)[O-])cc1)C(=O)c1coc(C(N)Cc2ccccc2)n1.
What is the InChIKey of 2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is LKDIACRVGJDFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-24(12-11-15-7-9-17(10-8-15)25(27)28)21(26)19-14-29-20(23-19)18(22)13-16-5-3-2-4-6-16/h2-10,14,18H,11-13,22H2,1H3.
What are the key properties of 2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide?
2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3856900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).