4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide

C20H18N2O4 — CID 7733620

IUPAC4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O4/c1-13(15-8-7-14-5-3-4-6-16(14)11-15)21-20(23)17-9-10-19(26-2)18(12-17)22(24)25/h3-13H,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyCFERWTHQJGPUPX-ZDUSSCGKSA-N
MW350.37 g/mol
LogP4.25
Rot. Bonds5

About 4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide

4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide (PubChem CID 7733620) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide
PubChem CID7733620
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O4/c1-13(15-8-7-14-5-3-4-6-16(14)11-15)21-20(23)17-9-10-19(26-2)18(12-17)22(24)25/h3-13H,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyCFERWTHQJGPUPX-ZDUSSCGKSA-N
XLogP4.25
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
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

N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 7696865
4-methoxy-N-[(1R)-1-naphthalen-2-ylethyl]benzamide
CID 977744
4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide
CID 55902885
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 94048963
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
4-methoxy-3-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 2908679
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
4-methoxy-3-nitro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51247677
4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 51144585
N-(2-anilino-2-oxo-1-phenylethyl)-4-methoxy-3-nitrobenzamide
CID 55778948
4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 7917259

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide (CID 7733620) is 4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide is COc1ccc(C(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide?
The InChIKey is CFERWTHQJGPUPX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13(15-8-7-14-5-3-4-6-16(14)11-15)21-20(23)17-9-10-19(26-2)18(12-17)22(24)25/h3-13H,1-2H3,(H,21,23)/t13-/m0/s1.
What are the key properties of 4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide?
4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide has a molecular weight of 350.37 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide is sourced from PubChem (CID 7733620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).