N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide

C32H26Cl2N4O — CID 169205783

About N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide

N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide (PubChem CID 169205783) has the molecular formula C32H26Cl2N4O and a molecular weight of 553.49 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide
• PubChem CID: 169205783
• Molecular Formula: C32H26Cl2N4O
• Molecular Weight: 553.49 g/mol
• Exact Mass: 552.15
• IUPAC Name: N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide
• SMILES: N/C(=N\Cc1ccc(Cl)cc1)c1ccc(-c2ccc(-c3ccc(/C(N)=N/Cc4ccc(Cl)cc4)cc3)o2)cc1
• InChI: InChI=1S/C32H26Cl2N4O/c33-27-13-1-21(2-14-27)19-37-31(35)25-9-5-23(6-10-25)29-17-18-30(39-29)24-7-11-26(12-8-24)32(36)38-20-22-3-15-28(34)16-4-22/h1-18H,19-20H2,(H2,35,37)(H2,36,38)
• InChIKey: LSTBGFIZOOWBJC-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 89.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	7.73
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 N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide?

The IUPAC name of N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide (CID 169205783) is N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide.

What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide?

The canonical SMILES for N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide is N/C(=N\Cc1ccc(Cl)cc1)c1ccc(-c2ccc(-c3ccc(/C(N)=N/Cc4ccc(Cl)cc4)cc3)o2)cc1.

What is the InChIKey of N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide?

The InChIKey is LSTBGFIZOOWBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Cl2N4O/c33-27-13-1-21(2-14-27)19-37-31(35)25-9-5-23(6-10-25)29-17-18-30(39-29)24-7-11-26(12-8-24)32(36)38-20-22-3-15-28(34)16-4-22/h1-18H,19-20H2,(H2,35,37)(H2,36,38).

What are the key properties of N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide?

N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide has a molecular weight of 553.49 g/mol, XLogP of 7.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide is sourced from PubChem (CID 169205783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).