3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide

C22H41N7O3 — CID 155150675

About 3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide

3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide (PubChem CID 155150675) has the molecular formula C22H41N7O3 and a molecular weight of 451.62 g/mol. Its IUPAC name is 3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide
• PubChem CID: 155150675
• Molecular Formula: C22H41N7O3
• Molecular Weight: 451.62 g/mol
• Exact Mass: 451.33
• IUPAC Name: 3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide
• SMILES: N#CCC1CNC(C(C(=O)NC2CNCCC2OCCO)C(N)N)NC1C1CCCCC1
• InChI: InChI=1S/C22H41N7O3/c23-8-6-15-12-27-21(29-19(15)14-4-2-1-3-5-14)18(20(24)25)22(31)28-16-13-26-9-7-17(16)32-11-10-30/h14-21,26-27,29-30H,1-7,9-13,24-25H2,(H,28,31)
• InChIKey: UTXIJEFSWIHWBU-UHFFFAOYSA-N
• XLogP: -1.30
• TPSA: 170.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.62
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide (CID 155150675) is 3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide is N#CCC1CNC(C(C(=O)NC2CNCCC2OCCO)C(N)N)NC1C1CCCCC1.

What is the InChIKey of 3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide?

The InChIKey is UTXIJEFSWIHWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O3/c23-8-6-15-12-27-21(29-19(15)14-4-2-1-3-5-14)18(20(24)25)22(31)28-16-13-26-9-7-17(16)32-11-10-30/h14-21,26-27,29-30H,1-7,9-13,24-25H2,(H,28,31).

What are the key properties of 3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide?

3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide has a molecular weight of 451.62 g/mol, XLogP of -1.30, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide is sourced from PubChem (CID 155150675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).