N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide

C17H17N3O4 — CID 71985798

IUPACN-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide
SMILESCC(=O)N(C)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C17H17N3O4/c1-11-9-15(20(23)24)7-8-16(11)17(22)18-13-5-4-6-14(10-13)19(3)12(2)21/h4-10H,1-3H3,(H,18,22)
InChIKeyDCXBTWIQGXVQKG-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.14
Rot. Bonds4

About N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide

N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide (PubChem CID 71985798) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide
PubChem CID71985798
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide
SMILESCC(=O)N(C)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C17H17N3O4/c1-11-9-15(20(23)24)7-8-16(11)17(22)18-13-5-4-6-14(10-13)19(3)12(2)21/h4-10H,1-3H3,(H,18,22)
InChIKeyDCXBTWIQGXVQKG-UHFFFAOYSA-N
XLogP3.14
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[acetyl(methyl)amino]phenyl]-4-nitrobenzamide
CID 46761786
N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide
CID 46761797
(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 46761992
N-[3-[acetyl(methyl)amino]phenyl]-2-chlorobenzamide
CID 46761791
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide
CID 63257262
N-[4-[acetyl(methyl)amino]phenyl]-4-nitrobenzamide
CID 675941
N-[3-[acetyl(methyl)amino]phenyl]-4-fluorobenzamide
CID 46761784
2,5-dimethyl-N-(3-nitrophenyl)thiophene-3-carboxamide
CID 16960210
N-(3-acetamidophenyl)-2-iodo-5-nitrobenzamide
CID 38887087
N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide
CID 884405
N-[3-(dimethylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 84577418

Frequently Asked Questions

What is the IUPAC name of N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide?
The IUPAC name of N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide (CID 71985798) is N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide is CC(=O)N(C)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2C)c1.
What is the InChIKey of N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide?
The InChIKey is DCXBTWIQGXVQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-11-9-15(20(23)24)7-8-16(11)17(22)18-13-5-4-6-14(10-13)19(3)12(2)21/h4-10H,1-3H3,(H,18,22).
What are the key properties of N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide?
N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide has a molecular weight of 327.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 71985798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).