2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid

C43H78N8O4 — CID 19090237

About 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid

2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid (PubChem CID 19090237) has the molecular formula C43H78N8O4 and a molecular weight of 771.15 g/mol. Its IUPAC name is 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid
• PubChem CID: 19090237
• Molecular Formula: C43H78N8O4
• Molecular Weight: 771.15 g/mol
• Exact Mass: 770.61
• IUPAC Name: 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid
• SMILES: CCCC(Nc1nc(NCC(=O)O)nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
• InChI: InChI=1S/C43H78N8O4/c1-11-19-34(30-25-40(3,4)50(41(5,6)26-30)54-32-21-15-13-16-22-32)45-38-47-37(44-29-36(52)53)48-39(49-38)46-35(20-12-2)31-27-42(7,8)51(43(9,10)28-31)55-33-23-17-14-18-24-33/h30-35H,11-29H2,1-10H3,(H,52,53)(H3,44,45,46,47,48,49)
• InChIKey: IZLCCKWNTHIOQC-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 137.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.15
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid?

The IUPAC name of 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid (CID 19090237) is 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid is CCCC(Nc1nc(NCC(=O)O)nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1.

What is the InChIKey of 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid?

The InChIKey is IZLCCKWNTHIOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78N8O4/c1-11-19-34(30-25-40(3,4)50(41(5,6)26-30)54-32-21-15-13-16-22-32)45-38-47-37(44-29-36(52)53)48-39(49-38)46-35(20-12-2)31-27-42(7,8)51(43(9,10)28-31)55-33-23-17-14-18-24-33/h30-35H,11-29H2,1-10H3,(H,52,53)(H3,44,45,46,47,48,49).

What are the key properties of 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid?

2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid has a molecular weight of 771.15 g/mol, XLogP of 9.60, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid is sourced from PubChem (CID 19090237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).