2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide

C27H25Cl2IN4O3 — CID 74940694

About 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide

2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 74940694) has the molecular formula C27H25Cl2IN4O3 and a molecular weight of 651.33 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
• PubChem CID: 74940694
• Molecular Formula: C27H25Cl2IN4O3
• Molecular Weight: 651.33 g/mol
• Exact Mass: 650.03
• IUPAC Name: 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
• SMILES: CN(C)CCNC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H25Cl2IN4O3/c1-33(2)14-13-31-25(35)23(16-3-7-18(28)8-4-16)34-24(17-5-9-19(29)10-6-17)26(36)32-22-12-11-20(30)15-21(22)27(34)37/h3-12,15,23-24H,13-14H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: PUQZWAZCZZGVMG-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.33
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 74940694) is 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCNC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide?

The InChIKey is PUQZWAZCZZGVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2IN4O3/c1-33(2)14-13-31-25(35)23(16-3-7-18(28)8-4-16)34-24(17-5-9-19(29)10-6-17)26(36)32-22-12-11-20(30)15-21(22)27(34)37/h3-12,15,23-24H,13-14H2,1-2H3,(H,31,35)(H,32,36).

What are the key properties of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide?

2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 651.33 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 74940694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).