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

C44H80N8O4 — CID 19090175

IUPAC3-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCCCC(Nc1nc(NCCC(=O)O)nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
InChIInChI=1S/C44H80N8O4/c1-11-19-35(31-27-41(3,4)51(42(5,6)28-31)55-33-21-15-13-16-22-33)46-39-48-38(45-26-25-37(53)54)49-40(50-39)47-36(20-12-2)32-29-43(7,8)52(44(9,10)30-32)56-34-23-17-14-18-24-34/h31-36H,11-30H2,1-10H3,(H,53,54)(H3,45,46,47,48,49,50)
InChIKeyVKVFVRNEGSGWLC-UHFFFAOYSA-N
MW785.18 g/mol
LogP9.99
Rot. Bonds18

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

3-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 19090175) has the molecular formula C44H80N8O4 and a molecular weight of 785.18 g/mol. Its IUPAC name is 3-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID19090175
Molecular FormulaC44H80N8O4
Molecular Weight785.18 g/mol
Exact Mass784.63
IUPAC Name3-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCCCC(Nc1nc(NCCC(=O)O)nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
InChIInChI=1S/C44H80N8O4/c1-11-19-35(31-27-41(3,4)51(42(5,6)28-31)55-33-21-15-13-16-22-33)46-39-48-38(45-26-25-37(53)54)49-40(50-39)47-36(20-12-2)32-29-43(7,8)52(44(9,10)30-32)56-34-23-17-14-18-24-34/h31-36H,11-30H2,1-10H3,(H,53,54)(H3,45,46,47,48,49,50)
InChIKeyVKVFVRNEGSGWLC-UHFFFAOYSA-N
XLogP9.99
TPSA137.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.18
LogP ≤ 59.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Related Compounds

6-[[4,6-Bis[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 15218747
2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine
CID 19090183
2-[[4,6-Bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid
CID 19090187
2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine
CID 19090189
6-chloro-2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]-1,3,5-triazine-2,4-diamine
CID 19090195
6-[[4,6-Bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 19090197
4-[[4,6-Bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid
CID 19090200
3-[[4,6-Bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
CID 19090202
2-[[4,6-Bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol
CID 19090217
4-N-[6-[[4-amino-6-[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine
CID 19090218
2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine
CID 19090225
2-[[4,6-Bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecylamino]-1,3,5-triazin-2-yl]amino]ethanol
CID 19090228

Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid (CID 19090175) is 3-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid is CCCC(Nc1nc(NCCC(=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 3-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is VKVFVRNEGSGWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80N8O4/c1-11-19-35(31-27-41(3,4)51(42(5,6)28-31)55-33-21-15-13-16-22-33)46-39-48-38(45-26-25-37(53)54)49-40(50-39)47-36(20-12-2)32-29-43(7,8)52(44(9,10)30-32)56-34-23-17-14-18-24-34/h31-36H,11-30H2,1-10H3,(H,53,54)(H3,45,46,47,48,49,50).
What are the key properties of 3-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
3-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 785.18 g/mol, XLogP of 9.99, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 19090175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).