bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine

C29H37N3O10 — CID 159735742

About bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine

bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine (PubChem CID 159735742) has the molecular formula C29H37N3O10 and a molecular weight of 587.63 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine.

Molecular Properties

• Compound Name: bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine
• PubChem CID: 159735742
• Molecular Formula: C29H37N3O10
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.25
• IUPAC Name: bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine
• SMILES: COc1cccnc1NCCCOc1cccc(CN2CCCCC2)c1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C21H29N3O2.2C4H4O4/c1-25-20-10-6-11-22-21(20)23-12-7-15-26-19-9-5-8-18(16-19)17-24-13-3-2-4-14-24;2*5-3(6)1-2-4(7)8/h5-6,8-11,16H,2-4,7,12-15,17H2,1H3,(H,22,23);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
• InChIKey: NBUXGAJZIUIOMS-SPIKMXEPSA-N
• XLogP: 3.38
• TPSA: 195.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine?

The IUPAC name of bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine (CID 159735742) is bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine.

What is the SMILES notation for bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine?

The canonical SMILES for bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine is COc1cccnc1NCCCOc1cccc(CN2CCCCC2)c1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.

What is the InChIKey of bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine?

The InChIKey is NBUXGAJZIUIOMS-SPIKMXEPSA-N. The full InChI is InChI=1S/C21H29N3O2.2C4H4O4/c1-25-20-10-6-11-22-21(20)23-12-7-15-26-19-9-5-8-18(16-19)17-24-13-3-2-4-14-24;2*5-3(6)1-2-4(7)8/h5-6,8-11,16H,2-4,7,12-15,17H2,1H3,(H,22,23);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.

What are the key properties of bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine?

bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine has a molecular weight of 587.63 g/mol, XLogP of 3.38, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine is sourced from PubChem (CID 159735742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).