ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate

C25H36N4O5 — CID 144867330

About ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate

ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate (PubChem CID 144867330) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate
• PubChem CID: 144867330
• Molecular Formula: C25H36N4O5
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.27
• IUPAC Name: ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2CCOCCNO2)c1)c1cc(N)c(NC)c(OC)c1
• InChI: InChI=1S/C25H36N4O5/c1-5-33-24(30)15-21(19-13-22(26)25(27-3)23(14-19)31-4)18-7-6-17(2)20(12-18)16-29-9-11-32-10-8-28-34-29/h6-7,12-14,21,27-28H,5,8-11,15-16,26H2,1-4H3
• InChIKey: BHLDDDJRDWTVJS-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 107.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate?

The IUPAC name of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate (CID 144867330) is ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate.

What is the SMILES notation for ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate?

The canonical SMILES for ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2CCOCCNO2)c1)c1cc(N)c(NC)c(OC)c1.

What is the InChIKey of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate?

The InChIKey is BHLDDDJRDWTVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-5-33-24(30)15-21(19-13-22(26)25(27-3)23(14-19)31-4)18-7-6-17(2)20(12-18)16-29-9-11-32-10-8-28-34-29/h6-7,12-14,21,27-28H,5,8-11,15-16,26H2,1-4H3.

What are the key properties of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate?

ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate has a molecular weight of 472.59 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 144867330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).