2-morpholin-4-ylethyl N-[N-[1-[(1-cyanocyclopropyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C23H38N6O5 — CID 20825350

About 2-morpholin-4-ylethyl N-[N-[1-[(1-cyanocyclopropyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

2-morpholin-4-ylethyl N-[N-[1-[(1-cyanocyclopropyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 20825350) has the molecular formula C23H38N6O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl N-[N-[1-[(1-cyanocyclopropyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl N-[N-[1-[(1-cyanocyclopropyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 20825350
• Molecular Formula: C23H38N6O5
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.29
• IUPAC Name: 2-morpholin-4-ylethyl N-[N-[1-[(1-cyanocyclopropyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: CC(C)(C)CC(/N=C(/NC(=O)OCCN1CCOCC1)N1CCOCC1)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C23H38N6O5/c1-22(2,3)16-18(19(30)27-23(17-24)4-5-23)25-20(29-9-13-33-14-10-29)26-21(31)34-15-8-28-6-11-32-12-7-28/h18H,4-16H2,1-3H3,(H,27,30)(H,25,26,31)
• InChIKey: ULCGWEGOCPFHGV-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 128.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl N-[N-[1-[(1-cyanocyclopropyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The IUPAC name of 2-morpholin-4-ylethyl N-[N-[1-[(1-cyanocyclopropyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 20825350) is 2-morpholin-4-ylethyl N-[N-[1-[(1-cyanocyclopropyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

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

The canonical SMILES for 2-morpholin-4-ylethyl N-[N-[1-[(1-cyanocyclopropyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CC(C)(C)CC(/N=C(/NC(=O)OCCN1CCOCC1)N1CCOCC1)C(=O)NC1(C#N)CC1.

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

The InChIKey is ULCGWEGOCPFHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O5/c1-22(2,3)16-18(19(30)27-23(17-24)4-5-23)25-20(29-9-13-33-14-10-29)26-21(31)34-15-8-28-6-11-32-12-7-28/h18H,4-16H2,1-3H3,(H,27,30)(H,25,26,31).

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

2-morpholin-4-ylethyl N-[N-[1-[(1-cyanocyclopropyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 478.59 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl N-[N-[1-[(1-cyanocyclopropyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 20825350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).