[1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate

C31H43N5O6 — CID 87541200

About [1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate

[1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate (PubChem CID 87541200) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is [1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate.

Molecular Properties

• Compound Name: [1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate
• PubChem CID: 87541200
• Molecular Formula: C31H43N5O6
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.32
• IUPAC Name: [1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate
• SMILES: CCC(=O)ON=C(CC)ON=C(N)c1ccc(OCCCC2CCN(CCCOc3ccc(C(N)=O)cc3)CC2)cc1
• InChI: InChI=1S/C31H43N5O6/c1-3-28(34-42-29(37)4-2)41-35-30(32)24-8-12-26(13-9-24)39-21-5-7-23-16-19-36(20-17-23)18-6-22-40-27-14-10-25(11-15-27)31(33)38/h8-15,23H,3-7,16-22H2,1-2H3,(H2,32,35)(H2,33,38)
• InChIKey: XPQJCBKNSZVRBA-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 151.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate?

The IUPAC name of [1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate (CID 87541200) is [1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate.

What is the SMILES notation for [1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate?

The canonical SMILES for [1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate is CCC(=O)ON=C(CC)ON=C(N)c1ccc(OCCCC2CCN(CCCOc3ccc(C(N)=O)cc3)CC2)cc1.

What is the InChIKey of [1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate?

The InChIKey is XPQJCBKNSZVRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-3-28(34-42-29(37)4-2)41-35-30(32)24-8-12-26(13-9-24)39-21-5-7-23-16-19-36(20-17-23)18-6-22-40-27-14-10-25(11-15-27)31(33)38/h8-15,23H,3-7,16-22H2,1-2H3,(H2,32,35)(H2,33,38).

What are the key properties of [1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate?

[1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate has a molecular weight of 581.71 g/mol, XLogP of 4.44, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate is sourced from PubChem (CID 87541200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).