ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate

C28H40N2O5 — CID 18991650

About ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate

ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate (PubChem CID 18991650) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate.

Molecular Properties

• Compound Name: ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate
• PubChem CID: 18991650
• Molecular Formula: C28H40N2O5
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.29
• IUPAC Name: ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate
• SMILES: [H]/N=C(\OCC)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)cc2)cc1OC
• InChI: InChI=1S/C28H40N2O5/c1-7-33-27(29)25-16-15-24(19-26(25)32-6)35-18-10-8-9-17-34-23-13-11-22(12-14-23)28(31)30(20(2)3)21(4)5/h11-16,19-21,29H,7-10,17-18H2,1-6H3/b29-27-
• InChIKey: MRIJLNPONMFXJP-OHYPFYFLSA-N
• XLogP: 5.94
• TPSA: 81.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate?

The IUPAC name of ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate (CID 18991650) is ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate.

What is the SMILES notation for ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate?

The canonical SMILES for ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate is [H]/N=C(\OCC)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)cc2)cc1OC.

What is the InChIKey of ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate?

The InChIKey is MRIJLNPONMFXJP-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-7-33-27(29)25-16-15-24(19-26(25)32-6)35-18-10-8-9-17-34-23-13-11-22(12-14-23)28(31)30(20(2)3)21(4)5/h11-16,19-21,29H,7-10,17-18H2,1-6H3/b29-27-.

What are the key properties of ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate?

ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate has a molecular weight of 484.64 g/mol, XLogP of 5.94, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[4-[di(propan-2-yl)carbamoyl]phenoxy]pentoxy]-2-methoxybenzenecarboximidate is sourced from PubChem (CID 18991650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).