1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene

C28H29N7O6 — CID 91159290

About 1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene

1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene (PubChem CID 91159290) has the molecular formula C28H29N7O6 and a molecular weight of 559.58 g/mol. Its IUPAC name is 1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene.

Molecular Properties

• Compound Name: 1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene
• PubChem CID: 91159290
• Molecular Formula: C28H29N7O6
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.22
• IUPAC Name: 1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene
• SMILES: Cc1ccc(OCCCNC(=O)NNc2cc(C#N)c(C#N)cc2C)c(C)c1.Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H23N5O2.C7H6N2O4/c1-14-5-6-20(16(3)9-14)28-8-4-7-24-21(27)26-25-19-11-18(13-23)17(12-22)10-15(19)2;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h5-6,9-11,25H,4,7-8H2,1-3H3,(H2,24,26,27);2-4H,1H3
• InChIKey: JEBDOXKYTKPVRT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 196.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene?

The IUPAC name of 1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene (CID 91159290) is 1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene.

What is the SMILES notation for 1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene?

The canonical SMILES for 1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene is Cc1ccc(OCCCNC(=O)NNc2cc(C#N)c(C#N)cc2C)c(C)c1.Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene?

The InChIKey is JEBDOXKYTKPVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.C7H6N2O4/c1-14-5-6-20(16(3)9-14)28-8-4-7-24-21(27)26-25-19-11-18(13-23)17(12-22)10-15(19)2;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h5-6,9-11,25H,4,7-8H2,1-3H3,(H2,24,26,27);2-4H,1H3.

What are the key properties of 1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene?

1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene has a molecular weight of 559.58 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene is sourced from PubChem (CID 91159290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).