N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride

C23H23Cl4N3O4 — CID 17292381

About N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride

N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 17292381) has the molecular formula C23H23Cl4N3O4 and a molecular weight of 547.27 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride
• PubChem CID: 17292381
• Molecular Formula: C23H23Cl4N3O4
• Molecular Weight: 547.27 g/mol
• Exact Mass: 545.04
• IUPAC Name: N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride
• SMILES: COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccc(Cl)cc1Cl.Cl
• InChI: InChI=1S/C23H22Cl3N3O4.ClH/c1-32-22-4-2-3-15(23(22)33-14-16-5-6-17(24)11-19(16)25)13-27-9-10-28-21-8-7-18(29(30)31)12-20(21)26;/h2-8,11-12,27-28H,9-10,13-14H2,1H3;1H
• InChIKey: XUSALPHWIUXXJG-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 85.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.27
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride?

The IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride (CID 17292381) is N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride.

What is the SMILES notation for N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride?

The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride is COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccc(Cl)cc1Cl.Cl.

What is the InChIKey of N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride?

The InChIKey is XUSALPHWIUXXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N3O4.ClH/c1-32-22-4-2-3-15(23(22)33-14-16-5-6-17(24)11-19(16)25)13-27-9-10-28-21-8-7-18(29(30)31)12-20(21)26;/h2-8,11-12,27-28H,9-10,13-14H2,1H3;1H.

What are the key properties of N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride?

N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 547.27 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17292381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).