N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide

C20H20N4O5 — CID 134016479

IUPACN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide
SMILESCOc1cc(OC)cc(C(NC(=O)c2ccccc2[N+](=O)[O-])c2nccn2C)c1
InChIInChI=1S/C20H20N4O5/c1-23-9-8-21-19(23)18(13-10-14(28-2)12-15(11-13)29-3)22-20(25)16-6-4-5-7-17(16)24(26)27/h4-12,18H,1-3H3,(H,22,25)
InChIKeyMNVWJWHSESYALA-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.86
Rot. Bonds7

About N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide

N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide (PubChem CID 134016479) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide
PubChem CID134016479
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide
SMILESCOc1cc(OC)cc(C(NC(=O)c2ccccc2[N+](=O)[O-])c2nccn2C)c1
InChIInChI=1S/C20H20N4O5/c1-23-9-8-21-19(23)18(13-10-14(28-2)12-15(11-13)29-3)22-20(25)16-6-4-5-7-17(16)24(26)27/h4-12,18H,1-3H3,(H,22,25)
InChIKeyMNVWJWHSESYALA-UHFFFAOYSA-N
XLogP2.86
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-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

2-bromo-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 55457676
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 51269163
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 51273477
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbenzamide
CID 18151112
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenoxybenzamide
CID 55457244
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methylindole-2-carboxamide
CID 55871854
4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide
CID 25405027
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzamide
CID 51273493
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 24625712
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methylthiophene-2-carboxamide
CID 51273479
(E)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenylprop-2-enamide
CID 18283783
2-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 18103829

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide (CID 134016479) is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide is COc1cc(OC)cc(C(NC(=O)c2ccccc2[N+](=O)[O-])c2nccn2C)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide?
The InChIKey is MNVWJWHSESYALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-23-9-8-21-19(23)18(13-10-14(28-2)12-15(11-13)29-3)22-20(25)16-6-4-5-7-17(16)24(26)27/h4-12,18H,1-3H3,(H,22,25).
What are the key properties of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide?
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide has a molecular weight of 396.40 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 134016479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).