2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide

C21H28IN3O4 — CID 163932989

About 2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide

2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide (PubChem CID 163932989) has the molecular formula C21H28IN3O4 and a molecular weight of 513.38 g/mol. Its IUPAC name is 2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
• PubChem CID: 163932989
• Molecular Formula: C21H28IN3O4
• Molecular Weight: 513.38 g/mol
• Exact Mass: 513.11
• IUPAC Name: 2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
• SMILES: CC(C)CCCC(C)Nc1c(N(I)c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
• InChI: InChI=1S/C21H28IN3O4/c1-12(2)8-6-9-13(3)23-16-17(20(28)19(16)27)25(22)15-11-7-10-14(18(15)26)21(29)24(4)5/h7,10-13,23,26H,6,8-9H2,1-5H3
• InChIKey: RKHFEMMVVAIRII-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?

The IUPAC name of 2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide (CID 163932989) is 2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide.

What is the SMILES notation for 2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?

The canonical SMILES for 2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide is CC(C)CCCC(C)Nc1c(N(I)c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.

What is the InChIKey of 2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?

The InChIKey is RKHFEMMVVAIRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28IN3O4/c1-12(2)8-6-9-13(3)23-16-17(20(28)19(16)27)25(22)15-11-7-10-14(18(15)26)21(29)24(4)5/h7,10-13,23,26H,6,8-9H2,1-5H3.

What are the key properties of 2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?

2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 513.38 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 163932989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).