N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide

C19H23N3O4 — CID 45001824

IUPACN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
SMILESCOc1ccc(C(CNC(=O)c2cccc([N+](=O)[O-])c2C)N(C)C)cc1
InChIInChI=1S/C19H23N3O4/c1-13-16(6-5-7-17(13)22(24)25)19(23)20-12-18(21(2)3)14-8-10-15(26-4)11-9-14/h5-11,18H,12H2,1-4H3,(H,20,23)
InChIKeyCAOCYVUQGNNYLT-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.94
Rot. Bonds7

About N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 45001824) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
PubChem CID45001824
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
SMILESCOc1ccc(C(CNC(=O)c2cccc([N+](=O)[O-])c2C)N(C)C)cc1
InChIInChI=1S/C19H23N3O4/c1-13-16(6-5-7-17(13)22(24)25)19(23)20-12-18(21(2)3)14-8-10-15(26-4)11-9-14/h5-11,18H,12H2,1-4H3,(H,20,23)
InChIKeyCAOCYVUQGNNYLT-UHFFFAOYSA-N
XLogP2.94
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
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-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide
CID 42548875
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-hydroxybenzamide
CID 3951994
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide
CID 42910730
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide
CID 43886215
N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 90623331
2,3-dichloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide
CID 4882899
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-nitrobenzamide
CID 51186743
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 46446745
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 78799511
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 41453308
5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 112764505
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide (CID 45001824) is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide is COc1ccc(C(CNC(=O)c2cccc([N+](=O)[O-])c2C)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is CAOCYVUQGNNYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13-16(6-5-7-17(13)22(24)25)19(23)20-12-18(21(2)3)14-8-10-15(26-4)11-9-14/h5-11,18H,12H2,1-4H3,(H,20,23).
What are the key properties of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide?
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 357.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 45001824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).