2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide

C18H19BrN2O4 — CID 67354576

IUPAC2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@H](c1ccccc1)N(C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)CBr
InChIInChI=1S/C18H19BrN2O4/c1-13(14-5-3-2-4-6-14)20(18(23)11-19)12-17(22)15-7-9-16(10-8-15)21(24)25/h2-10,13,17,22H,11-12H2,1H3/t13-,17-/m1/s1
InChIKeyUKMVIXFABKKNCO-CXAGYDPISA-N
MW407.26 g/mol
LogP3.61
Rot. Bonds7

About 2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide

2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 67354576) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is 2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID67354576
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Name2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@H](c1ccccc1)N(C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)CBr
InChIInChI=1S/C18H19BrN2O4/c1-13(14-5-3-2-4-6-14)20(18(23)11-19)12-17(22)15-7-9-16(10-8-15)21(24)25/h2-10,13,17,22H,11-12H2,1H3/t13-,17-/m1/s1
InChIKeyUKMVIXFABKKNCO-CXAGYDPISA-N
XLogP3.61
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide (CID 67354576) is 2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide is C[C@H](c1ccccc1)N(C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)CBr.
What is the InChIKey of 2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is UKMVIXFABKKNCO-CXAGYDPISA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-13(14-5-3-2-4-6-14)20(18(23)11-19)12-17(22)15-7-9-16(10-8-15)21(24)25/h2-10,13,17,22H,11-12H2,1H3/t13-,17-/m1/s1.
What are the key properties of 2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide?
2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 407.26 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 67354576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).