N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide

C18H20N2O6 — CID 90534423

IUPACN-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCC(O)Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N2O6/c1-25-16-9-14(15(20(23)24)10-17(16)26-2)18(22)19-11-13(21)8-12-6-4-3-5-7-12/h3-7,9-10,13,21H,8,11H2,1-2H3,(H,19,22)
InChIKeyATRGULKLPOZZHO-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.95
Rot. Bonds8

About N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide

N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 90534423) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide
PubChem CID90534423
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC NameN-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCC(O)Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N2O6/c1-25-16-9-14(15(20(23)24)10-17(16)26-2)18(22)19-11-13(21)8-12-6-4-3-5-7-12/h3-7,9-10,13,21H,8,11H2,1-2H3,(H,19,22)
InChIKeyATRGULKLPOZZHO-UHFFFAOYSA-N
XLogP1.95
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-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

N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 41453308
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119527730
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
N-[2-(2-chlorophenyl)-2-methoxyethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90623793
1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 44630810
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 7172148
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 30834319
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
3-fluoro-N-(2-hydroxy-3-phenylpropyl)-4-methoxybenzamide
CID 86264345

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide (CID 90534423) is N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)NCC(O)Cc2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is ATRGULKLPOZZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-25-16-9-14(15(20(23)24)10-17(16)26-2)18(22)19-11-13(21)8-12-6-4-3-5-7-12/h3-7,9-10,13,21H,8,11H2,1-2H3,(H,19,22).
What are the key properties of N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide?
N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 360.37 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 90534423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).