N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide

C18H16N2O4 — CID 9366048

IUPACN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)N[C@H](C)c2cc3ccccc3o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4/c1-11-9-14(7-8-15(11)20(22)23)18(21)19-12(2)17-10-13-5-3-4-6-16(13)24-17/h3-10,12H,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyHQDGTXOLECJKBE-GFCCVEGCSA-N
MW324.34 g/mol
LogP4.14
Rot. Bonds4

About N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide (PubChem CID 9366048) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
PubChem CID9366048
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)N[C@H](C)c2cc3ccccc3o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4/c1-11-9-14(7-8-15(11)20(22)23)18(21)19-12(2)17-10-13-5-3-4-6-16(13)24-17/h3-10,12H,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyHQDGTXOLECJKBE-GFCCVEGCSA-N
XLogP4.14
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 54.14
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-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 17493309
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide
CID 9365928
3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 23992064
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 41075665
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-4-sulfamoylbenzamide
CID 26383582
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]quinoxaline-6-carboxamide
CID 39966545
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 39964771
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-chloro-4-nitrobenzamide
CID 9194067
N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55739206
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 94001499
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-6-fluoropyridine-3-carboxamide
CID 95318825

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide (CID 9366048) is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)N[C@H](C)c2cc3ccccc3o2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is HQDGTXOLECJKBE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11-9-14(7-8-15(11)20(22)23)18(21)19-12(2)17-10-13-5-3-4-6-16(13)24-17/h3-10,12H,1-2H3,(H,19,21)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 324.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 9366048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).