4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide

C14H14BrN3O4 — CID 133375131

IUPAC4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCCc2ccc(Br)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14BrN3O4/c1-16-14(19)9-2-4-11(12(8-9)18(20)21)17-7-6-10-3-5-13(15)22-10/h2-5,8,17H,6-7H2,1H3,(H,16,19)
InChIKeyJMDVSNZGWGOYRD-UHFFFAOYSA-N
MW368.19 g/mol
LogP2.96
Rot. Bonds6

About 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide

4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide (PubChem CID 133375131) has the molecular formula C14H14BrN3O4 and a molecular weight of 368.19 g/mol. Its IUPAC name is 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
PubChem CID133375131
Molecular FormulaC14H14BrN3O4
Molecular Weight368.19 g/mol
Exact Mass367.02
IUPAC Name4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCCc2ccc(Br)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14BrN3O4/c1-16-14(19)9-2-4-11(12(8-9)18(20)21)17-7-6-10-3-5-13(15)22-10/h2-5,8,17H,6-7H2,1H3,(H,16,19)
InChIKeyJMDVSNZGWGOYRD-UHFFFAOYSA-N
XLogP2.96
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133375156
N-methyl-3-nitro-4-(2-thiophen-2-ylethylamino)benzamide
CID 78969745
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
CID 47446312
4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
CID 103990481
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide
CID 115624698

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide (CID 133375131) is 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NCCc2ccc(Br)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide?
The InChIKey is JMDVSNZGWGOYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O4/c1-16-14(19)9-2-4-11(12(8-9)18(20)21)17-7-6-10-3-5-13(15)22-10/h2-5,8,17H,6-7H2,1H3,(H,16,19).
What are the key properties of 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide?
4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide has a molecular weight of 368.19 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 133375131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).