ethyl N-[N-[1-[[4-cyano-1-(1-phenylethyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C29H44N6O4 — CID 10165793

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

ethyl N-[N-[1-[[4-cyano-1-(1-phenylethyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10165793) has the molecular formula C29H44N6O4 and a molecular weight of 540.71 g/mol. Its IUPAC name is ethyl N-[N-[1-[[4-cyano-1-(1-phenylethyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[N-[1-[[4-cyano-1-(1-phenylethyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 10165793
• Molecular Formula: C29H44N6O4
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.34
• IUPAC Name: ethyl N-[N-[1-[[4-cyano-1-(1-phenylethyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: CCOC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(C(C)c2ccccc2)CC1)N1CCOCC1
• InChI: InChI=1S/C29H44N6O4/c1-6-39-27(37)32-26(35-16-18-38-19-17-35)31-24(20-28(3,4)5)25(36)33-29(21-30)12-14-34(15-13-29)22(2)23-10-8-7-9-11-23/h7-11,22,24H,6,12-20H2,1-5H3,(H,33,36)(H,31,32,37)
• InChIKey: TYMUHZKJIMWXMG-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1-phenylethyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The IUPAC name of ethyl N-[N-[1-[[4-cyano-1-(1-phenylethyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10165793) is ethyl N-[N-[1-[[4-cyano-1-(1-phenylethyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

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

The canonical SMILES for ethyl N-[N-[1-[[4-cyano-1-(1-phenylethyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCOC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(C(C)c2ccccc2)CC1)N1CCOCC1.

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

The InChIKey is TYMUHZKJIMWXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O4/c1-6-39-27(37)32-26(35-16-18-38-19-17-35)31-24(20-28(3,4)5)25(36)33-29(21-30)12-14-34(15-13-29)22(2)23-10-8-7-9-11-23/h7-11,22,24H,6,12-20H2,1-5H3,(H,33,36)(H,31,32,37).

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

ethyl N-[N-[1-[[4-cyano-1-(1-phenylethyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 540.71 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[N-[1-[[4-cyano-1-(1-phenylethyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10165793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).