N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide

C19H18N2O4 — CID 46550836

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(C)C(C)c2cc3ccccc3o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O4/c1-12-8-9-15(10-16(12)21(23)24)19(22)20(3)13(2)18-11-14-6-4-5-7-17(14)25-18/h4-11,13H,1-3H3
InChIKeyYDWWBVBAILHFHU-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.48
Rot. Bonds4

About N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide

N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide (PubChem CID 46550836) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide
PubChem CID46550836
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(C)C(C)c2cc3ccccc3o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O4/c1-12-8-9-15(10-16(12)21(23)24)19(22)20(3)13(2)18-11-14-6-4-5-7-17(14)25-18/h4-11,13H,1-3H3
InChIKeyYDWWBVBAILHFHU-UHFFFAOYSA-N
XLogP4.48
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.48
H-Bond Donors ≤ 50
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]-N-methyl-2-nitrobenzamide
CID 42946017
N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethylbenzamide
CID 46551169
N,4-dimethyl-3-nitro-N-(1-phenylethyl)benzamide
CID 46564802
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3,4-difluoro-N-methylbenzamide
CID 39976580
N-[1-(1-benzofuran-2-yl)ethyl]-N-methylpyridine-4-carboxamide
CID 46551068
N-[1-(1-benzofuran-2-yl)ethyl]-4-ethoxy-N-methylbenzamide
CID 46550865
N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-4-(trifluoromethoxy)benzamide
CID 46550910
N,3-dimethyl-4-nitro-N-(1-phenylethyl)benzamide
CID 51188121
1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea
CID 134040562
N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 17493309
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 9366048
N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22776431

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide (CID 46550836) is N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide is Cc1ccc(C(=O)N(C)C(C)c2cc3ccccc3o2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide?
The InChIKey is YDWWBVBAILHFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12-8-9-15(10-16(12)21(23)24)19(22)20(3)13(2)18-11-14-6-4-5-7-17(14)25-18/h4-11,13H,1-3H3.
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide?
N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide has a molecular weight of 338.36 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 46550836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).