methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate

C18H38N4O4 — CID 90207706

About methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate

methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate (PubChem CID 90207706) has the molecular formula C18H38N4O4 and a molecular weight of 374.53 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate
• PubChem CID: 90207706
• Molecular Formula: C18H38N4O4
• Molecular Weight: 374.53 g/mol
• Exact Mass: 374.29
• IUPAC Name: methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate
• SMILES: CCCN(CCNCCC(=O)OC)CCN(C)CCNCCC(=O)OC
• InChI: InChI=1S/C18H38N4O4/c1-5-12-22(14-11-20-9-7-18(24)26-4)16-15-21(2)13-10-19-8-6-17(23)25-3/h19-20H,5-16H2,1-4H3
• InChIKey: IVAZJAPYPBXOGJ-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.53
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate?

The IUPAC name of methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate (CID 90207706) is methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate.

What is the SMILES notation for methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate?

The canonical SMILES for methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate is CCCN(CCNCCC(=O)OC)CCN(C)CCNCCC(=O)OC.

What is the InChIKey of methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate?

The InChIKey is IVAZJAPYPBXOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O4/c1-5-12-22(14-11-20-9-7-18(24)26-4)16-15-21(2)13-10-19-8-6-17(23)25-3/h19-20H,5-16H2,1-4H3.

What are the key properties of methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate?

methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate has a molecular weight of 374.53 g/mol, XLogP of -0.06, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate is sourced from PubChem (CID 90207706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).