3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene

C32H40Cl4N4O3 — CID 143853184

About 3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene

3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene (PubChem CID 143853184) has the molecular formula C32H40Cl4N4O3 and a molecular weight of 670.51 g/mol. Its IUPAC name is 3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene
• PubChem CID: 143853184
• Molecular Formula: C32H40Cl4N4O3
• Molecular Weight: 670.51 g/mol
• Exact Mass: 668.19
• IUPAC Name: 3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene
• SMILES: CNCCC1NC(CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(Cc2ccc(Cl)cc2Cl)C1=O.CO.Cc1ccc(C)cc1
• InChI: InChI=1S/C23H26Cl4N4O2.C8H10.CH4O/c1-28-8-6-21-23(33)31(13-15-2-4-16(24)11-19(15)26)9-7-17(30-21)12-29-22(32)14-3-5-18(25)20(27)10-14;1-7-3-5-8(2)6-4-7;1-2/h2-5,10-11,17,21,28,30H,6-9,12-13H2,1H3,(H,29,32);3-6H,1-2H3;2H,1H3
• InChIKey: QCQPNQGHSXGLAG-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 93.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.51
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene?

The IUPAC name of 3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene (CID 143853184) is 3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene.

What is the SMILES notation for 3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene?

The canonical SMILES for 3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene is CNCCC1NC(CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(Cc2ccc(Cl)cc2Cl)C1=O.CO.Cc1ccc(C)cc1.

What is the InChIKey of 3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene?

The InChIKey is QCQPNQGHSXGLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl4N4O2.C8H10.CH4O/c1-28-8-6-21-23(33)31(13-15-2-4-16(24)11-19(15)26)9-7-17(30-21)12-29-22(32)14-3-5-18(25)20(27)10-14;1-7-3-5-8(2)6-4-7;1-2/h2-5,10-11,17,21,28,30H,6-9,12-13H2,1H3,(H,29,32);3-6H,1-2H3;2H,1H3.

What are the key properties of 3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene?

3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene has a molecular weight of 670.51 g/mol, XLogP of 6.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene is sourced from PubChem (CID 143853184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).