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

C34H64N8O4 — CID 19090202

IUPAC3-[[4,6-bis[1-(1-methoxy-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(OC)C(C)(C)C2)n1)C1CC(C)(C)N(OC)C(C)(C)C1
InChIInChI=1S/C34H64N8O4/c1-13-15-25(23-19-31(3,4)41(45-11)32(5,6)20-23)36-29-38-28(35-18-17-27(43)44)39-30(40-29)37-26(16-14-2)24-21-33(7,8)42(46-12)34(9,10)22-24/h23-26H,13-22H2,1-12H3,(H,43,44)(H3,35,36,37,38,39,40)
InChIKeyKTFAPMHLABUWCM-UHFFFAOYSA-N
MW648.94 g/mol
LogP6.58
Rot. Bonds16

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

3-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 19090202) has the molecular formula C34H64N8O4 and a molecular weight of 648.94 g/mol. Its IUPAC name is 3-[[4,6-bis[1-(1-methoxy-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-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID19090202
Molecular FormulaC34H64N8O4
Molecular Weight648.94 g/mol
Exact Mass648.51
IUPAC Name3-[[4,6-bis[1-(1-methoxy-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(OC)C(C)(C)C2)n1)C1CC(C)(C)N(OC)C(C)(C)C1
InChIInChI=1S/C34H64N8O4/c1-13-15-25(23-19-31(3,4)41(45-11)32(5,6)20-23)36-29-38-28(35-18-17-27(43)44)39-30(40-29)37-26(16-14-2)24-21-33(7,8)42(46-12)34(9,10)22-24/h23-26H,13-22H2,1-12H3,(H,43,44)(H3,35,36,37,38,39,40)
InChIKeyKTFAPMHLABUWCM-UHFFFAOYSA-N
XLogP6.58
TPSA137.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.94
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[[4,6-bis[1-(1-methoxy-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

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
2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine
CID 19090184
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
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
6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
CID 19090199
4-[[4,6-Bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid
CID 19090203
2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine
CID 19090212
6-[[4,6-Bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 19090229
2-[[4,6-Bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol
CID 19090233
2-[[4,6-Bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol
CID 19090243
6-[[4,6-Bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 19090249
3-[[4,6-Bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
CID 19090252

Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis[1-(1-methoxy-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-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid (CID 19090202) is 3-[[4,6-bis[1-(1-methoxy-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-methoxy-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-methoxy-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(OC)C(C)(C)C2)n1)C1CC(C)(C)N(OC)C(C)(C)C1.
What is the InChIKey of 3-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is KTFAPMHLABUWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N8O4/c1-13-15-25(23-19-31(3,4)41(45-11)32(5,6)20-23)36-29-38-28(35-18-17-27(43)44)39-30(40-29)37-26(16-14-2)24-21-33(7,8)42(46-12)34(9,10)22-24/h23-26H,13-22H2,1-12H3,(H,43,44)(H3,35,36,37,38,39,40).
What are the key properties of 3-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
3-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 648.94 g/mol, XLogP of 6.58, 16 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-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 19090202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).