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

C43H78N8O4 — CID 54282857

IUPAC2-[[4,6-bis[4-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCC1(C)CC(CCCCNc2nc(NCCCCC3CC(C)(C)N(OC4CCCCC4)C(C)(C)C3)nc(NCC(=O)O)n2)CC(C)(C)N1OC1CCCCC1
InChIInChI=1S/C43H78N8O4/c1-40(2)27-32(28-41(3,4)50(40)54-34-21-11-9-12-22-34)19-15-17-25-44-37-47-38(49-39(48-37)46-31-36(52)53)45-26-18-16-20-33-29-42(5,6)51(43(7,8)30-33)55-35-23-13-10-14-24-35/h32-35H,9-31H2,1-8H3,(H,52,53)(H3,44,45,46,47,48,49)
InChIKeyRRZXUJWMIYVISW-UHFFFAOYSA-N
MW771.15 g/mol
LogP9.60
Rot. Bonds19

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

2-[[4,6-bis[4-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid (PubChem CID 54282857) has the molecular formula C43H78N8O4 and a molecular weight of 771.15 g/mol. Its IUPAC name is 2-[[4,6-bis[4-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4,6-bis[4-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid
PubChem CID54282857
Molecular FormulaC43H78N8O4
Molecular Weight771.15 g/mol
Exact Mass770.61
IUPAC Name2-[[4,6-bis[4-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCC1(C)CC(CCCCNc2nc(NCCCCC3CC(C)(C)N(OC4CCCCC4)C(C)(C)C3)nc(NCC(=O)O)n2)CC(C)(C)N1OC1CCCCC1
InChIInChI=1S/C43H78N8O4/c1-40(2)27-32(28-41(3,4)50(40)54-34-21-11-9-12-22-34)19-15-17-25-44-37-47-38(49-39(48-37)46-31-36(52)53)45-26-18-16-20-33-29-42(5,6)51(43(7,8)30-33)55-35-23-13-10-14-24-35/h32-35H,9-31H2,1-8H3,(H,52,53)(H3,44,45,46,47,48,49)
InChIKeyRRZXUJWMIYVISW-UHFFFAOYSA-N
XLogP9.60
TPSA137.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.15
LogP ≤ 59.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[4-(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[4-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid (CID 54282857) is 2-[[4,6-bis[4-(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[4-(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[4-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid is CC1(C)CC(CCCCNc2nc(NCCCCC3CC(C)(C)N(OC4CCCCC4)C(C)(C)C3)nc(NCC(=O)O)n2)CC(C)(C)N1OC1CCCCC1.
What is the InChIKey of 2-[[4,6-bis[4-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid?
The InChIKey is RRZXUJWMIYVISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78N8O4/c1-40(2)27-32(28-41(3,4)50(40)54-34-21-11-9-12-22-34)19-15-17-25-44-37-47-38(49-39(48-37)46-31-36(52)53)45-26-18-16-20-33-29-42(5,6)51(43(7,8)30-33)55-35-23-13-10-14-24-35/h32-35H,9-31H2,1-8H3,(H,52,53)(H3,44,45,46,47,48,49).
What are the key properties of 2-[[4,6-bis[4-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid?
2-[[4,6-bis[4-(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, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[4-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid is sourced from PubChem (CID 54282857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).