N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C28H45N3O6 — CID 72535005

About N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 72535005) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• PubChem CID: 72535005
• Molecular Formula: C28H45N3O6
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.33
• IUPAC Name: N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(C(C)C)C2CCC(CCN(C(=O)COC)C3CC3)NC2)ccc1OC
• InChI: InChI=1S/C28H45N3O6/c1-20(2)31(28(33)21-7-12-25(36-5)26(17-21)37-16-6-15-34-3)24-9-8-22(29-18-24)13-14-30(23-10-11-23)27(32)19-35-4/h7,12,17,20,22-24,29H,6,8-11,13-16,18-19H2,1-5H3
• InChIKey: LLMDEJVFDRPERC-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 72535005) is N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The canonical SMILES for N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C(C)C)C2CCC(CCN(C(=O)COC)C3CC3)NC2)ccc1OC.

What is the InChIKey of N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The InChIKey is LLMDEJVFDRPERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-20(2)31(28(33)21-7-12-25(36-5)26(17-21)37-16-6-15-34-3)24-9-8-22(29-18-24)13-14-30(23-10-11-23)27(32)19-35-4/h7,12,17,20,22-24,29H,6,8-11,13-16,18-19H2,1-5H3.

What are the key properties of N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 519.68 g/mol, XLogP of 3.11, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[cyclopropyl-(2-methoxyacetyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 72535005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).