N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide

C17H19N3O4 — CID 90581439

IUPACN-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide
SMILESCN(C)c1ccc(C(O)CNC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O4/c1-19(2)13-9-7-12(8-10-13)16(21)11-18-17(22)14-5-3-4-6-15(14)20(23)24/h3-10,16,21H,11H2,1-2H3,(H,18,22)
InChIKeyGOHFMIQHBAQCKD-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.12
Rot. Bonds6

About N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide

N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide (PubChem CID 90581439) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide
PubChem CID90581439
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide
SMILESCN(C)c1ccc(C(O)CNC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O4/c1-19(2)13-9-7-12(8-10-13)16(21)11-18-17(22)14-5-3-4-6-15(14)20(23)24/h3-10,16,21H,11H2,1-2H3,(H,18,22)
InChIKeyGOHFMIQHBAQCKD-UHFFFAOYSA-N
XLogP2.12
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide
CID 7496380
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide
CID 90534706
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-ethylsulfanylbenzamide
CID 97105946
4-(dimethylamino)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 40952744
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide
CID 16889417
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide
CID 55652813
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
CID 90496477
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-nitrobenzamide
CID 51186743
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
5-chloro-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide
CID 7495816
5-chloro-N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide
CID 7495818
N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide
CID 90500007

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide (CID 90581439) is N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide is CN(C)c1ccc(C(O)CNC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide?
The InChIKey is GOHFMIQHBAQCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-19(2)13-9-7-12(8-10-13)16(21)11-18-17(22)14-5-3-4-6-15(14)20(23)24/h3-10,16,21H,11H2,1-2H3,(H,18,22).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide?
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide has a molecular weight of 329.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide is sourced from PubChem (CID 90581439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).