4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide

C23H28N4O5 — CID 4169626

IUPAC4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)CNC(=O)CN(CC(C)C)C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H28N4O5/c1-15(2)13-26(23(30)18-8-7-17(4)20(11-18)27(31)32)14-22(29)24-12-21(28)25-19-9-5-16(3)6-10-19/h5-11,15H,12-14H2,1-4H3,(H,24,29)(H,25,28)
InChIKeyKGABKUJLIBABMU-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.06
Rot. Bonds9

About 4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide

4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide (PubChem CID 4169626) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide
PubChem CID4169626
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)CNC(=O)CN(CC(C)C)C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H28N4O5/c1-15(2)13-26(23(30)18-8-7-17(4)20(11-18)27(31)32)14-22(29)24-12-21(28)25-19-9-5-16(3)6-10-19/h5-11,15H,12-14H2,1-4H3,(H,24,29)(H,25,28)
InChIKeyKGABKUJLIBABMU-UHFFFAOYSA-N
XLogP3.06
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 4278376
4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide
CID 60520289
N-ethyl-4-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 24529355
2-methoxy-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3383343
N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)naphthalene-1-carboxamide
CID 4986461
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24647270
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 1052547
2-(4-fluorophenyl)-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)acetamide
CID 3714711
N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)nonanamide
CID 3439279
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 24574857
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 24553223

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide (CID 4169626) is 4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide is Cc1ccc(NC(=O)CNC(=O)CN(CC(C)C)C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide?
The InChIKey is KGABKUJLIBABMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-15(2)13-26(23(30)18-8-7-17(4)20(11-18)27(31)32)14-22(29)24-12-21(28)25-19-9-5-16(3)6-10-19/h5-11,15H,12-14H2,1-4H3,(H,24,29)(H,25,28).
What are the key properties of 4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide?
4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide has a molecular weight of 440.50 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 4169626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).