2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide

C18H19BrN2O5 — CID 5461217

IUPAC2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide
SMILESCOc1c([C@H](COCc2ccccc2)NC(=O)CBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H19BrN2O5/c1-25-18-14(8-5-9-16(18)21(23)24)15(20-17(22)10-19)12-26-11-13-6-3-2-4-7-13/h2-9,15H,10-12H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyLORHVXCSHURKKZ-HNNXBMFYSA-N
MW423.26 g/mol
LogP3.37
Rot. Bonds9

About 2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide

2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide (PubChem CID 5461217) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is 2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide
PubChem CID5461217
Molecular FormulaC18H19BrN2O5
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Name2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide
SMILESCOc1c([C@H](COCc2ccccc2)NC(=O)CBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H19BrN2O5/c1-25-18-14(8-5-9-16(18)21(23)24)15(20-17(22)10-19)12-26-11-13-6-3-2-4-7-13/h2-9,15H,10-12H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyLORHVXCSHURKKZ-HNNXBMFYSA-N
XLogP3.37
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine
CID 11483480
[2-acetamido-2-(2-nitrophenyl)ethyl] acetate
CID 53394519
(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481064
N-(1-phenyl-2-phenylmethoxyethyl)acetamide
CID 75373023
1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene
CID 122653070
[3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate
CID 46895111
(2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol
CID 101335194
ethane;2-methoxy-N-methyl-3-nitrobenzamide
CID 143076658
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7719046
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
3-nitro-2-phenylmethoxybenzamide
CID 18551383
2-amino-3-methoxy-N-(1-phenyl-2-phenylmethoxyethyl)propanamide;hydrochloride
CID 120990600

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide?
The IUPAC name of 2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide (CID 5461217) is 2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide?
The canonical SMILES for 2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide is COc1c([C@H](COCc2ccccc2)NC(=O)CBr)cccc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide?
The InChIKey is LORHVXCSHURKKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-25-18-14(8-5-9-16(18)21(23)24)15(20-17(22)10-19)12-26-11-13-6-3-2-4-7-13/h2-9,15H,10-12H2,1H3,(H,20,22)/t15-/m0/s1.
What are the key properties of 2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide?
2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide has a molecular weight of 423.26 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide is sourced from PubChem (CID 5461217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).