ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate

C26H44N6O5 — CID 10118842

About ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate

ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate (PubChem CID 10118842) has the molecular formula C26H44N6O5 and a molecular weight of 520.68 g/mol. Its IUPAC name is ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate
• PubChem CID: 10118842
• Molecular Formula: C26H44N6O5
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.34
• IUPAC Name: ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate
• SMILES: CCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOC(COC)C1
• InChI: InChI=1S/C26H44N6O5/c1-4-36-25(34)29-24(32-14-15-37-21(17-32)18-35-3)28-22(16-20-8-6-5-7-9-20)23(33)30-26(19-27)10-12-31(2)13-11-26/h20-22H,4-18H2,1-3H3,(H,30,33)(H,28,29,34)
• InChIKey: LYEYZYJAQNGSGN-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 128.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	1.88
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 ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate?

The IUPAC name of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate (CID 10118842) is ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate.

What is the SMILES notation for ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate?

The canonical SMILES for ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate is CCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOC(COC)C1.

What is the InChIKey of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate?

The InChIKey is LYEYZYJAQNGSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6O5/c1-4-36-25(34)29-24(32-14-15-37-21(17-32)18-35-3)28-22(16-20-8-6-5-7-9-20)23(33)30-26(19-27)10-12-31(2)13-11-26/h20-22H,4-18H2,1-3H3,(H,30,33)(H,28,29,34).

What are the key properties of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate?

ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate has a molecular weight of 520.68 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate is sourced from PubChem (CID 10118842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).