2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C30H46N6O5 — CID 154428020

About 2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 154428020) has the molecular formula C30H46N6O5 and a molecular weight of 570.74 g/mol. Its IUPAC name is 2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 154428020
• Molecular Formula: C30H46N6O5
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.35
• IUPAC Name: 2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: COCCOC(=O)N/C(=N\C(CC(C)(C)C)C(=O)N(C(C)c1ccccc1)C1(C#N)CCNCC1)N1CCOCC1
• InChI: InChI=1S/C30H46N6O5/c1-23(24-9-7-6-8-10-24)36(30(22-31)11-13-32-14-12-30)26(37)25(21-29(2,3)4)33-27(35-15-17-40-18-16-35)34-28(38)41-20-19-39-5/h6-10,23,25,32H,11-21H2,1-5H3,(H,33,34,38)
• InChIKey: CALAJYUNCVXAIV-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 128.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The IUPAC name of 2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 154428020) is 2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

What is the SMILES notation for 2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The canonical SMILES for 2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is COCCOC(=O)N/C(=N\C(CC(C)(C)C)C(=O)N(C(C)c1ccccc1)C1(C#N)CCNCC1)N1CCOCC1.

What is the InChIKey of 2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The InChIKey is CALAJYUNCVXAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O5/c1-23(24-9-7-6-8-10-24)36(30(22-31)11-13-32-14-12-30)26(37)25(21-29(2,3)4)33-27(35-15-17-40-18-16-35)34-28(38)41-20-19-39-5/h6-10,23,25,32H,11-21H2,1-5H3,(H,33,34,38).

What are the key properties of 2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 570.74 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[N-[1-[(4-cyanopiperidin-4-yl)-(1-phenylethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 154428020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).