[(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate

C29H39N5O6 — CID 59263022

About [(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate

[(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate (PubChem CID 59263022) has the molecular formula C29H39N5O6 and a molecular weight of 553.66 g/mol. Its IUPAC name is [(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate
• PubChem CID: 59263022
• Molecular Formula: C29H39N5O6
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.29
• IUPAC Name: [(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate
• SMILES: CC(=O)O/N=C(\N)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/OC(C)=O)cc3)CC2)cc1
• InChI: InChI=1S/C29H39N5O6/c1-21(35)39-32-28(30)24-6-10-26(11-7-24)37-19-3-5-23-14-17-34(18-15-23)16-4-20-38-27-12-8-25(9-13-27)29(31)33-40-22(2)36/h6-13,23H,3-5,14-20H2,1-2H3,(H2,30,32)(H2,31,33)
• InChIKey: PZEVZIMJJDLZRT-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 151.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.39
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 [(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate?

The IUPAC name of [(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate (CID 59263022) is [(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate.

What is the SMILES notation for [(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate?

The canonical SMILES for [(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate is CC(=O)O/N=C(\N)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/OC(C)=O)cc3)CC2)cc1.

What is the InChIKey of [(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate?

The InChIKey is PZEVZIMJJDLZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O6/c1-21(35)39-32-28(30)24-6-10-26(11-7-24)37-19-3-5-23-14-17-34(18-15-23)16-4-20-38-27-12-8-25(9-13-27)29(31)33-40-22(2)36/h6-13,23H,3-5,14-20H2,1-2H3,(H2,30,32)(H2,31,33).

What are the key properties of [(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate?

[(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate has a molecular weight of 553.66 g/mol, XLogP of 3.39, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate is sourced from PubChem (CID 59263022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).