4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide

C19H20N4O6 — CID 3665251

IUPAC4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O6/c1-11-4-6-14(8-16(11)22(26)27)18(24)20-10-13(3)21-19(25)15-7-5-12(2)17(9-15)23(28)29/h4-9,13H,10H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyFRNBGHBXCTWTOY-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.67
Rot. Bonds7

About 4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide

4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide (PubChem CID 3665251) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
PubChem CID3665251
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Name4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O6/c1-11-4-6-14(8-16(11)22(26)27)18(24)20-10-13(3)21-19(25)15-7-5-12(2)17(9-15)23(28)29/h4-9,13H,10H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyFRNBGHBXCTWTOY-UHFFFAOYSA-N
XLogP2.67
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide (CID 3665251) is 4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide is Cc1ccc(C(=O)NCC(C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide?
The InChIKey is FRNBGHBXCTWTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-11-4-6-14(8-16(11)22(26)27)18(24)20-10-13(3)21-19(25)15-7-5-12(2)17(9-15)23(28)29/h4-9,13H,10H2,1-3H3,(H,20,24)(H,21,25).
What are the key properties of 4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide?
4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide has a molecular weight of 400.39 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(4-methyl-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide is sourced from PubChem (CID 3665251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).