N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride

C20H20Cl3N3O4 — CID 17333023

About N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride

N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride (PubChem CID 17333023) has the molecular formula C20H20Cl3N3O4 and a molecular weight of 472.76 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• PubChem CID: 17333023
• Molecular Formula: C20H20Cl3N3O4
• Molecular Weight: 472.76 g/mol
• Exact Mass: 471.05
• IUPAC Name: N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• SMILES: COc1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3Cl)o2)cc1Cl.Cl
• InChI: InChI=1S/C20H19Cl2N3O4.ClH/c1-28-20-6-2-13(10-17(20)22)19-7-4-15(29-19)12-23-8-9-24-18-5-3-14(25(26)27)11-16(18)21;/h2-7,10-11,23-24H,8-9,12H2,1H3;1H
• InChIKey: PERACNBJRZOGRM-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 89.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.76
LogP ≤ 5	5.79
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-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The IUPAC name of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride (CID 17333023) is N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

What is the SMILES notation for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The canonical SMILES for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride is COc1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3Cl)o2)cc1Cl.Cl.

What is the InChIKey of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The InChIKey is PERACNBJRZOGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4.ClH/c1-28-20-6-2-13(10-17(20)22)19-7-4-15(29-19)12-23-8-9-24-18-5-3-14(25(26)27)11-16(18)21;/h2-7,10-11,23-24H,8-9,12H2,1H3;1H.

What are the key properties of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 472.76 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17333023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).