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

C24H26Cl3N3O4 — CID 17292400

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

N'-(2-chloro-4-nitrophenyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 17292400) has the molecular formula C24H26Cl3N3O4 and a molecular weight of 526.85 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N'-(2-chloro-4-nitrophenyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride
• PubChem CID: 17292400
• Molecular Formula: C24H26Cl3N3O4
• Molecular Weight: 526.85 g/mol
• Exact Mass: 525.10
• IUPAC Name: N'-(2-chloro-4-nitrophenyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride
• SMILES: CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1Cl.Cl
• InChI: InChI=1S/C24H25Cl2N3O4.ClH/c1-2-32-24-13-17(7-10-23(24)33-16-18-5-3-4-6-20(18)25)15-27-11-12-28-22-9-8-19(29(30)31)14-21(22)26;/h3-10,13-14,27-28H,2,11-12,15-16H2,1H3;1H
• InChIKey: SSVDTEBZAQSJNZ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 85.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.85
LogP ≤ 5	6.50
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-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride?

The IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride (CID 17292400) is N'-(2-chloro-4-nitrophenyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride.

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

The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride is CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1Cl.Cl.

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

The InChIKey is SSVDTEBZAQSJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O4.ClH/c1-2-32-24-13-17(7-10-23(24)33-16-18-5-3-4-6-20(18)25)15-27-11-12-28-22-9-8-19(29(30)31)14-21(22)26;/h3-10,13-14,27-28H,2,11-12,15-16H2,1H3;1H.

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

N'-(2-chloro-4-nitrophenyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 526.85 g/mol, XLogP of 6.50, 12 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-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17292400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).