(E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide

C32H43N3O5 — CID 87225987

About (E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide

(E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide (PubChem CID 87225987) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is (E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide.

Molecular Properties

• Compound Name: (E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
• PubChem CID: 87225987
• Molecular Formula: C32H43N3O5
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.32
• IUPAC Name: (E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
• SMILES: O=C(CCCC/C=C(\COc1cccc2ccccc12)C(=O)NC1CCN(C2CC2)CC1)NOC1CCCCO1
• InChI: InChI=1S/C32H43N3O5/c36-30(34-40-31-15-6-7-22-38-31)14-3-1-2-10-25(23-39-29-13-8-11-24-9-4-5-12-28(24)29)32(37)33-26-18-20-35(21-19-26)27-16-17-27/h4-5,8-13,26-27,31H,1-3,6-7,14-23H2,(H,33,37)(H,34,36)/b25-10+
• InChIKey: XNCSNNKPWGLFHS-KIBLKLHPSA-N
• XLogP: 5.02
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?

The IUPAC name of (E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide (CID 87225987) is (E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide.

What is the SMILES notation for (E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?

The canonical SMILES for (E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide is O=C(CCCC/C=C(\COc1cccc2ccccc12)C(=O)NC1CCN(C2CC2)CC1)NOC1CCCCO1.

What is the InChIKey of (E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?

The InChIKey is XNCSNNKPWGLFHS-KIBLKLHPSA-N. The full InChI is InChI=1S/C32H43N3O5/c36-30(34-40-31-15-6-7-22-38-31)14-3-1-2-10-25(23-39-29-13-8-11-24-9-4-5-12-28(24)29)32(37)33-26-18-20-35(21-19-26)27-16-17-27/h4-5,8-13,26-27,31H,1-3,6-7,14-23H2,(H,33,37)(H,34,36)/b25-10+.

What are the key properties of (E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?

(E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide has a molecular weight of 549.71 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide is sourced from PubChem (CID 87225987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).