2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide

C₄₂H₄₀Cl₂N₆O₈ — CID 159623112

About 2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide

2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide (PubChem CID 159623112) has the molecular formula C₄₂H₄₀Cl₂N₆O₈ and a molecular weight of 827.72 g/mol. Its IUPAC name is 2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide
• PubChem CID: 159623112
• Molecular Formula: C₄₂H₄₀Cl₂N₆O₈
• Molecular Weight: 827.72 g/mol
• Exact Mass: 826.23
• IUPAC Name: 2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide
• SMILES: CCN(C)CC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN(C)CC)cccc1C2=O.O=C(CCl)Nc1cccc2c1C(=O)c1c(NC(=O)CCl)cccc1C2=O
• InChI: InChI=1S/C24H28N4O4.C18H12Cl2N2O4/c1-5-27(3)13-19(29)25-17-11-7-9-15-21(17)24(32)22-16(23(15)31)10-8-12-18(22)26-20(30)14-28(4)6-2;19-7-13(23)21-11-5-1-3-9-15(11)18(26)16-10(17(9)25)4-2-6-12(16)22-14(24)8-20/h7-12H,5-6,13-14H2,1-4H3,(H,25,29)(H,26,30);1-6H,7-8H2,(H,21,23)(H,22,24)
• InChIKey: MODKBDCOWRUJTK-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 191.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.72
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide?

The IUPAC name of 2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide (CID 159623112) is 2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide.

What is the SMILES notation for 2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide?

The canonical SMILES for 2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide is CCN(C)CC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN(C)CC)cccc1C2=O.O=C(CCl)Nc1cccc2c1C(=O)c1c(NC(=O)CCl)cccc1C2=O.

What is the InChIKey of 2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide?

The InChIKey is MODKBDCOWRUJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4.C18H12Cl2N2O4/c1-5-27(3)13-19(29)25-17-11-7-9-15-21(17)24(32)22-16(23(15)31)10-8-12-18(22)26-20(30)14-28(4)6-2;19-7-13(23)21-11-5-1-3-9-15(11)18(26)16-10(17(9)25)4-2-6-12(16)22-14(24)8-20/h7-12H,5-6,13-14H2,1-4H3,(H,25,29)(H,26,30);1-6H,7-8H2,(H,21,23)(H,22,24).

What are the key properties of 2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide?

2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide has a molecular weight of 827.72 g/mol, XLogP of 5.06, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide is sourced from PubChem (CID 159623112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159623112 — identifiers, structure, computed properties (public domain)

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