N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride

C25H31Cl3N2O4 — CID 17055824

About N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride (PubChem CID 17055824) has the molecular formula C25H31Cl3N2O4 and a molecular weight of 529.89 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride.

Molecular Properties

• Compound Name: N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride
• PubChem CID: 17055824
• Molecular Formula: C25H31Cl3N2O4
• Molecular Weight: 529.89 g/mol
• Exact Mass: 528.13
• IUPAC Name: N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride
• SMILES: CCOc1cc(CNCCc2ccc(OC)c(OC)c2)ccc1OCc1ccc(Cl)nc1.Cl.Cl
• InChI: InChI=1S/C25H29ClN2O4.2ClH/c1-4-31-24-14-19(6-9-22(24)32-17-20-7-10-25(26)28-16-20)15-27-12-11-18-5-8-21(29-2)23(13-18)30-3;;/h5-10,13-14,16,27H,4,11-12,15,17H2,1-3H3;2*1H
• InChIKey: LYBOEBWXWUXOBP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 61.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.89
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride?

The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride (CID 17055824) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride.

What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride?

The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride is CCOc1cc(CNCCc2ccc(OC)c(OC)c2)ccc1OCc1ccc(Cl)nc1.Cl.Cl.

What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride?

The InChIKey is LYBOEBWXWUXOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4.2ClH/c1-4-31-24-14-19(6-9-22(24)32-17-20-7-10-25(26)28-16-20)15-27-12-11-18-5-8-21(29-2)23(13-18)30-3;;/h5-10,13-14,16,27H,4,11-12,15,17H2,1-3H3;2*1H.

What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride?

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride has a molecular weight of 529.89 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride is sourced from PubChem (CID 17055824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).