1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea

C28H26Cl2N4O2 — CID 3361150

About 1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea

1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 3361150) has the molecular formula C28H26Cl2N4O2 and a molecular weight of 521.45 g/mol. Its IUPAC name is 1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
• PubChem CID: 3361150
• Molecular Formula: C28H26Cl2N4O2
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.14
• IUPAC Name: 1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
• SMILES: Cc1ccccc1NC(=O)NN=Cc1cc(C)n(-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1C
• InChI: InChI=1S/C28H26Cl2N4O2/c1-18-6-4-5-7-27(18)32-28(35)33-31-16-22-14-19(2)34(20(22)3)24-10-12-25(13-11-24)36-17-21-8-9-23(29)15-26(21)30/h4-16H,17H2,1-3H3,(H2,32,33,35)
• InChIKey: XVMBUMPDSOOOCS-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 67.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?

The IUPAC name of 1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea (CID 3361150) is 1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea.

What is the SMILES notation for 1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?

The canonical SMILES for 1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NN=Cc1cc(C)n(-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1C.

What is the InChIKey of 1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?

The InChIKey is XVMBUMPDSOOOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O2/c1-18-6-4-5-7-27(18)32-28(35)33-31-16-22-14-19(2)34(20(22)3)24-10-12-25(13-11-24)36-17-21-8-9-23(29)15-26(21)30/h4-16H,17H2,1-3H3,(H2,32,33,35).

What are the key properties of 1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?

1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 521.45 g/mol, XLogP of 7.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 3361150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).