4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide

C22H20Cl3N3O — CID 58571214

About 4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide

4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide (PubChem CID 58571214) has the molecular formula C22H20Cl3N3O and a molecular weight of 448.78 g/mol. Its IUPAC name is 4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide
• PubChem CID: 58571214
• Molecular Formula: C22H20Cl3N3O
• Molecular Weight: 448.78 g/mol
• Exact Mass: 447.07
• IUPAC Name: 4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(CCC(=O)c2c(C)cn(Cc3c(Cl)cccc3Cl)c2Cl)cc1
• InChI: InChI=1S/C22H20Cl3N3O/c1-13-11-28(12-16-17(23)3-2-4-18(16)24)21(25)20(13)19(29)10-7-14-5-8-15(9-6-14)22(26)27/h2-6,8-9,11H,7,10,12H2,1H3,(H3,26,27)
• InChIKey: DZKCMQFJVWFYRG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 71.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.78
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide?

The IUPAC name of 4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide (CID 58571214) is 4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide.

What is the SMILES notation for 4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide?

The canonical SMILES for 4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCC(=O)c2c(C)cn(Cc3c(Cl)cccc3Cl)c2Cl)cc1.

What is the InChIKey of 4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide?

The InChIKey is DZKCMQFJVWFYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3O/c1-13-11-28(12-16-17(23)3-2-4-18(16)24)21(25)20(13)19(29)10-7-14-5-8-15(9-6-14)22(26)27/h2-6,8-9,11H,7,10,12H2,1H3,(H3,26,27).

What are the key properties of 4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide?

4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 448.78 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 58571214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).