N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide

C17H17BrN2O4 — CID 9392488

IUPACN-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C)c2ccccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17BrN2O4/c1-3-24-16-9-8-12(10-15(16)20(22)23)17(21)19-11(2)13-6-4-5-7-14(13)18/h4-11H,3H2,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyHNLFIHLVLYRAQX-LLVKDONJSA-N
MW393.24 g/mol
LogP4.25
Rot. Bonds6

About N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide

N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 9392488) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide
PubChem CID9392488
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC NameN-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C)c2ccccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17BrN2O4/c1-3-24-16-9-8-12(10-15(16)20(22)23)17(21)19-11(2)13-6-4-5-7-14(13)18/h4-11H,3H2,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyHNLFIHLVLYRAQX-LLVKDONJSA-N
XLogP4.25
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-ethoxy-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-nitrobenzamide
CID 9264106
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9150181
4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 51144585
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
[(2R)-2-[(4-ethoxy-3-nitrobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8938097
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 35065979
4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
CID 84999684
4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827071
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 9220094
4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 112762357
4-ethoxy-3-methyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 133209826
N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide
CID 24625895

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide (CID 9392488) is N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)N[C@H](C)c2ccccc2Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is HNLFIHLVLYRAQX-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-3-24-16-9-8-12(10-15(16)20(22)23)17(21)19-11(2)13-6-4-5-7-14(13)18/h4-11H,3H2,1-2H3,(H,19,21)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide?
N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 393.24 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 9392488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).