N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide

C17H20N2O5 — CID 121133081

IUPACN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide
SMILESCc1cc(C(O)CCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)o1
InChIInChI=1S/C17H20N2O5/c1-10-4-5-13(9-15(10)19(22)23)17(21)18-7-6-16(20)14-8-11(2)24-12(14)3/h4-5,8-9,16,20H,6-7H2,1-3H3,(H,18,21)
InChIKeyJTQAHIDLCWHMBG-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.97
Rot. Bonds6

About N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide

N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide (PubChem CID 121133081) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide
PubChem CID121133081
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC NameN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide
SMILESCc1cc(C(O)CCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)o1
InChIInChI=1S/C17H20N2O5/c1-10-4-5-13(9-15(10)19(22)23)17(21)18-7-6-16(20)14-8-11(2)24-12(14)3/h4-5,8-9,16,20H,6-7H2,1-3H3,(H,18,21)
InChIKeyJTQAHIDLCWHMBG-UHFFFAOYSA-N
XLogP2.97
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.97
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

N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide
CID 121133067
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide
CID 121133079
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
CID 90523386
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,4-dimethylbenzamide
CID 121133041
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 121133059
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-(dimethylsulfamoyl)benzamide
CID 71804558
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,4,6-trimethylbenzamide
CID 121133057
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylbutanamide
CID 121133019
N-[(3R)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-fluorobenzamide
CID 97042845
2-chloro-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzamide
CID 121133050

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide (CID 121133081) is N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide is Cc1cc(C(O)CCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)o1.
What is the InChIKey of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide?
The InChIKey is JTQAHIDLCWHMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-10-4-5-13(9-15(10)19(22)23)17(21)18-7-6-16(20)14-8-11(2)24-12(14)3/h4-5,8-9,16,20H,6-7H2,1-3H3,(H,18,21).
What are the key properties of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide?
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide has a molecular weight of 332.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 121133081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).