N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride

C22H23BrCl2N4O4 — CID 17333022

About N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride

N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride (PubChem CID 17333022) has the molecular formula C22H23BrCl2N4O4 and a molecular weight of 558.26 g/mol. Its IUPAC name is N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• PubChem CID: 17333022
• Molecular Formula: C22H23BrCl2N4O4
• Molecular Weight: 558.26 g/mol
• Exact Mass: 556.03
• IUPAC Name: N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• SMILES: COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1cccnc1.Cl
• InChI: InChI=1S/C22H22BrClN4O4.ClH/c1-31-21-10-16(9-18(23)22(21)32-14-15-3-2-6-25-12-15)13-26-7-8-27-20-5-4-17(28(29)30)11-19(20)24;/h2-6,9-12,26-27H,7-8,13-14H2,1H3;1H
• InChIKey: ARZKOGMVMHOTTC-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 98.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.26
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The IUPAC name of N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride (CID 17333022) is N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

What is the SMILES notation for N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The canonical SMILES for N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride is COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1cccnc1.Cl.

What is the InChIKey of N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The InChIKey is ARZKOGMVMHOTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4O4.ClH/c1-31-21-10-16(9-18(23)22(21)32-14-15-3-2-6-25-12-15)13-26-7-8-27-20-5-4-17(28(29)30)11-19(20)24;/h2-6,9-12,26-27H,7-8,13-14H2,1H3;1H.

What are the key properties of N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 558.26 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17333022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).