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

C17H20N2O5 — CID 121133079

IUPACN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide
SMILESCc1cc(C(O)CCNC(=O)c2cccc([N+](=O)[O-])c2C)c(C)o1
InChIInChI=1S/C17H20N2O5/c1-10-9-14(12(3)24-10)16(20)7-8-18-17(21)13-5-4-6-15(11(13)2)19(22)23/h4-6,9,16,20H,7-8H2,1-3H3,(H,18,21)
InChIKeyBWYOWSIDDJKLJD-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.97
Rot. Bonds6

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

N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide (PubChem CID 121133079) 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]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide
PubChem CID121133079
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC NameN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide
SMILESCc1cc(C(O)CCNC(=O)c2cccc([N+](=O)[O-])c2C)c(C)o1
InChIInChI=1S/C17H20N2O5/c1-10-9-14(12(3)24-10)16(20)7-8-18-17(21)13-5-4-6-15(11(13)2)19(22)23/h4-6,9,16,20H,7-8H2,1-3H3,(H,18,21)
InChIKeyBWYOWSIDDJKLJD-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'}

Analyze N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide
CID 121133067
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide
CID 121133081
N-[(3R)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-fluorobenzamide
CID 97042845
N-(3,3-diphenylpropyl)-2-methyl-3-nitrobenzamide
CID 4257835
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,4-dimethylbenzamide
CID 121133041
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,4-dimethoxybenzamide
CID 121133086
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-(4-bromopentyl)-2-methyl-3-nitrobenzamide
CID 106130405
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide
CID 111451536
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide (CID 121133079) is N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide is Cc1cc(C(O)CCNC(=O)c2cccc([N+](=O)[O-])c2C)c(C)o1.
What is the InChIKey of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide?
The InChIKey is BWYOWSIDDJKLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-10-9-14(12(3)24-10)16(20)7-8-18-17(21)13-5-4-6-15(11(13)2)19(22)23/h4-6,9,16,20H,7-8H2,1-3H3,(H,18,21).
What are the key properties of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide?
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-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]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 121133079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).