3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione

C44H36Cl6N6O9 — CID 160922239

About 3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione

3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione (PubChem CID 160922239) has the molecular formula C44H36Cl6N6O9 and a molecular weight of 1005.52 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione
• PubChem CID: 160922239
• Molecular Formula: C44H36Cl6N6O9
• Molecular Weight: 1005.52 g/mol
• Exact Mass: 1002.07
• IUPAC Name: 3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione
• SMILES: COc1c(NCc2ccc(Cl)cc2Cl)c(=O)c1=O.COc1c(OC)c(=O)c1=O.NCc1ccc(Cl)cc1Cl.O=c1c(NCc2nc3ccccc3[nH]2)c(NCc2ccc(Cl)cc2Cl)c1=O
• InChI: InChI=1S/C19H14Cl2N4O2.C12H9Cl2NO3.C7H7Cl2N.C6H6O4/c20-11-6-5-10(12(21)7-11)8-22-16-17(19(27)18(16)26)23-9-15-24-13-3-1-2-4-14(13)25-15;1-18-12-9(10(16)11(12)17)15-5-6-2-3-7(13)4-8(6)14;8-6-2-1-5(4-10)7(9)3-6;1-9-5-3(7)4(8)6(5)10-2/h1-7,22-23H,8-9H2,(H,24,25);2-4,15H,5H2,1H3;1-3H,4,10H2;1-2H3
• InChIKey: SSEJIQONGDEPLL-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 220.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.52
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione?

The IUPAC name of 3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione (CID 160922239) is 3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione is COc1c(NCc2ccc(Cl)cc2Cl)c(=O)c1=O.COc1c(OC)c(=O)c1=O.NCc1ccc(Cl)cc1Cl.O=c1c(NCc2nc3ccccc3[nH]2)c(NCc2ccc(Cl)cc2Cl)c1=O.

What is the InChIKey of 3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione?

The InChIKey is SSEJIQONGDEPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O2.C12H9Cl2NO3.C7H7Cl2N.C6H6O4/c20-11-6-5-10(12(21)7-11)8-22-16-17(19(27)18(16)26)23-9-15-24-13-3-1-2-4-14(13)25-15;1-18-12-9(10(16)11(12)17)15-5-6-2-3-7(13)4-8(6)14;8-6-2-1-5(4-10)7(9)3-6;1-9-5-3(7)4(8)6(5)10-2/h1-7,22-23H,8-9H2,(H,24,25);2-4,15H,5H2,1H3;1-3H,4,10H2;1-2H3.

What are the key properties of 3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione?

3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione has a molecular weight of 1005.52 g/mol, XLogP of 7.65, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 160922239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).