N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide

C19H21N3O4 — CID 17256604

IUPACN-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O4/c1-12-11-13(9-10-16(12)22(25)26)17(23)20-15-8-6-5-7-14(15)18(24)21-19(2,3)4/h5-11H,1-4H3,(H,20,23)(H,21,24)
InChIKeySEKKZCFPHWBTTH-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.68
Rot. Bonds4

About N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide

N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide (PubChem CID 17256604) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide
PubChem CID17256604
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O4/c1-12-11-13(9-10-16(12)22(25)26)17(23)20-15-8-6-5-7-14(15)18(24)21-19(2,3)4/h5-11H,1-4H3,(H,20,23)(H,21,24)
InChIKeySEKKZCFPHWBTTH-UHFFFAOYSA-N
XLogP3.68
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
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

3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 1251637
3-methyl-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750889
N-tert-butyl-2-[(2-nitrobenzoyl)amino]benzamide
CID 4264327
3-benzamido-N-[2-(tert-butylcarbamoyl)phenyl]-4-methylbenzamide
CID 17226566
4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 7365047
N-[2-(tert-butylcarbamoyl)phenyl]-2,4,5-trimethylbenzamide
CID 100710384
3-methyl-4-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 16960800
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide
CID 42944721
3-amino-N-(2-methylphenyl)-4-nitrobenzamide
CID 62682473
ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311598
N-(2-benzoylphenyl)-4-methyl-3-nitrobenzamide
CID 99997717
3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16962409

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide (CID 17256604) is N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is SEKKZCFPHWBTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-12-11-13(9-10-16(12)22(25)26)17(23)20-15-8-6-5-7-14(15)18(24)21-19(2,3)4/h5-11H,1-4H3,(H,20,23)(H,21,24).
What are the key properties of N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide?
N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 355.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 17256604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).