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

C22H18N4O6 — CID 3644824

IUPAC2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O6/c1-13-17(8-4-10-19(13)25(29)30)21(27)23-15-6-3-7-16(12-15)24-22(28)18-9-5-11-20(14(18)2)26(31)32/h3-12H,1-2H3,(H,23,27)(H,24,28)
InChIKeyDSNWINLMLPRIBG-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.62
Rot. Bonds6

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

2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide (PubChem CID 3644824) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is 2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
PubChem CID3644824
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC Name2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O6/c1-13-17(8-4-10-19(13)25(29)30)21(27)23-15-6-3-7-16(12-15)24-22(28)18-9-5-11-20(14(18)2)26(31)32/h3-12H,1-2H3,(H,23,27)(H,24,28)
InChIKeyDSNWINLMLPRIBG-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

N-(3-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 803481
N-(3-bromophenyl)-2-methyl-3-nitrobenzamide
CID 799056
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
N-(3-formylphenyl)-2-methyl-3-nitrobenzamide
CID 106912464
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 26864154
4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide
CID 171982729
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide (CID 3644824) is 2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide is Cc1c(C(=O)Nc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3C)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide?
The InChIKey is DSNWINLMLPRIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6/c1-13-17(8-4-10-19(13)25(29)30)21(27)23-15-6-3-7-16(12-15)24-22(28)18-9-5-11-20(14(18)2)26(31)32/h3-12H,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide?
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide 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 2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 3644824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).