3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide

C18H19N3O4 — CID 1251637

IUPAC3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2ccccc2C(=O)NC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c1-11(2)19-18(23)14-6-4-5-7-15(14)20-17(22)13-8-9-16(21(24)25)12(3)10-13/h4-11H,1-3H3,(H,19,23)(H,20,22)
InChIKeyXEHNMOHMFLIDHN-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.29
Rot. Bonds5

About 3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide

3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide (PubChem CID 1251637) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
PubChem CID1251637
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2ccccc2C(=O)NC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c1-11(2)19-18(23)14-6-4-5-7-15(14)20-17(22)13-8-9-16(21(24)25)12(3)10-13/h4-11H,1-3H3,(H,19,23)(H,20,22)
InChIKeyXEHNMOHMFLIDHN-UHFFFAOYSA-N
XLogP3.29
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.29
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

N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide
CID 17256604
3-methyl-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750889
2-[(3-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4945339
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 40820702
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311598
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
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8630601
N-(2-benzoylphenyl)-4-methyl-3-nitrobenzamide
CID 99997717
2-[[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbenzamide
CID 3939264
2-[(3-iodobenzoyl)amino]-N-propan-2-ylbenzamide
CID 34567999

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide (CID 1251637) is 3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide is Cc1cc(C(=O)Nc2ccccc2C(=O)NC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide?
The InChIKey is XEHNMOHMFLIDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11(2)19-18(23)14-6-4-5-7-15(14)20-17(22)13-8-9-16(21(24)25)12(3)10-13/h4-11H,1-3H3,(H,19,23)(H,20,22).
What are the key properties of 3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide?
3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide has a molecular weight of 341.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 1251637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).