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

C23H24Cl3N3O4 — CID 17292437

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

N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride (PubChem CID 17292437) has the molecular formula C23H24Cl3N3O4 and a molecular weight of 512.82 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• PubChem CID: 17292437
• Molecular Formula: C23H24Cl3N3O4
• Molecular Weight: 512.82 g/mol
• Exact Mass: 511.08
• IUPAC Name: N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• SMILES: COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1.Cl
• InChI: InChI=1S/C23H23Cl2N3O4.ClH/c1-31-22-12-17(11-20(25)23(22)32-15-16-5-3-2-4-6-16)14-26-9-10-27-21-8-7-18(28(29)30)13-19(21)24;/h2-8,11-13,26-27H,9-10,14-15H2,1H3;1H
• InChIKey: MFWDEXSRRIKQQW-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 85.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.82
LogP ≤ 5	6.11
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-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The IUPAC name of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride (CID 17292437) is N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

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

The canonical SMILES for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride is COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1.Cl.

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

The InChIKey is MFWDEXSRRIKQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4.ClH/c1-31-22-12-17(11-20(25)23(22)32-15-16-5-3-2-4-6-16)14-26-9-10-27-21-8-7-18(28(29)30)13-19(21)24;/h2-8,11-13,26-27H,9-10,14-15H2,1H3;1H.

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

N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 512.82 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17292437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).