4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide

C22H18N4O6 — CID 171982729

IUPAC4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18N4O6/c1-13-6-3-4-9-18(13)22(28)24-17-8-5-7-16(12-17)23-21(27)15-10-19(25(29)30)14(2)20(11-15)26(31)32/h3-12H,1-2H3,(H,23,27)(H,24,28)
InChIKeyCJFPACMVPSZSGA-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.62
Rot. Bonds6

About 4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide

4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide (PubChem CID 171982729) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is 4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide
PubChem CID171982729
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC Name4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18N4O6/c1-13-6-3-4-9-18(13)22(28)24-17-8-5-7-16(12-17)23-21(27)15-10-19(25(29)30)14(2)20(11-15)26(31)32/h3-12H,1-2H3,(H,23,27)(H,24,28)
InChIKeyCJFPACMVPSZSGA-UHFFFAOYSA-N
XLogP4.62
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide
CID 1365570
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
N-(2-carbamoylphenyl)-4-methyl-3,5-dinitrobenzamide
CID 19174875
N-[3-[(2-nitrobenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 39679512
N-(3-bromophenyl)-3-fluoro-4-methyl-5-nitrobenzamide
CID 46487800
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
2-methyl-N-[4-[[(2-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3393738
N-[3-(2,3-dimethylbenzoyl)phenyl]-2-methylbenzamide
CID 846043
N-(3-bromophenyl)-2-methyl-3-nitrobenzamide
CID 799056
N-(3-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 803481

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide?
The IUPAC name of 4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide (CID 171982729) is 4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for 4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for 4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide is Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide?
The InChIKey is CJFPACMVPSZSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6/c1-13-6-3-4-9-18(13)22(28)24-17-8-5-7-16(12-17)23-21(27)15-10-19(25(29)30)14(2)20(11-15)26(31)32/h3-12H,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide?
4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide has a molecular weight of 434.41 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 171982729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).