2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate

C53H85N7O5 — CID 130330464

IUPAC2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(NC2NC(Nc3ccc(C(O)OCC(CC)CCCC)cc3)NC(Nc3ccc(C(O)NC(C)(C)C)cc3)(C3CCCCCCCC3)N2)cc1
InChIInChI=1S/C53H85N7O5/c1-8-12-20-38(10-3)36-64-48(62)41-26-30-44(31-27-41)54-50-56-51(55-45-32-28-42(29-33-45)49(63)65-37-39(11-4)21-13-9-2)60-53(59-50,43-22-18-16-14-15-17-19-23-43)57-46-34-24-40(25-35-46)47(61)58-52(5,6)7/h24-35,38-39,43,47-48,50-51,54-62H,8-23,36-37H2,1-7H3
InChIKeyKFWKGASLFLYCIB-UHFFFAOYSA-N
MW900.31 g/mol
LogP11.05
Rot. Bonds24

About 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate

2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate (PubChem CID 130330464) has the molecular formula C53H85N7O5 and a molecular weight of 900.31 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate
PubChem CID130330464
Molecular FormulaC53H85N7O5
Molecular Weight900.31 g/mol
Exact Mass899.66
IUPAC Name2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(NC2NC(Nc3ccc(C(O)OCC(CC)CCCC)cc3)NC(Nc3ccc(C(O)NC(C)(C)C)cc3)(C3CCCCCCCC3)N2)cc1
InChIInChI=1S/C53H85N7O5/c1-8-12-20-38(10-3)36-64-48(62)41-26-30-44(31-27-41)54-50-56-51(55-45-32-28-42(29-33-45)49(63)65-37-39(11-4)21-13-9-2)60-53(59-50,43-22-18-16-14-15-17-19-23-43)57-46-34-24-40(25-35-46)47(61)58-52(5,6)7/h24-35,38-39,43,47-48,50-51,54-62H,8-23,36-37H2,1-7H3
InChIKeyKFWKGASLFLYCIB-UHFFFAOYSA-N
XLogP11.05
TPSA160.20 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500900.31
LogP ≤ 511.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate with MolForge

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Related Compounds

2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate
CID 142170161
[4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol
CID 91237880
2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate
CID 159732449
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
2-ethylhexyl 4-(2-hydroxyethylamino)benzoate
CID 61304667
2-ethylhexyl 4-fluorobenzoate
CID 579252
2-ethylhexyl 4-formylbenzoate
CID 138566584
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
benzoic acid;2-ethylhexyl benzoate
CID 90214866
butyl 4-[butoxy(hydroxy)methyl]benzoate
CID 134568842
2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 140998941
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate?
The IUPAC name of 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate (CID 130330464) is 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate.
What is the SMILES notation for 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate?
The canonical SMILES for 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate is CCCCC(CC)COC(=O)c1ccc(NC2NC(Nc3ccc(C(O)OCC(CC)CCCC)cc3)NC(Nc3ccc(C(O)NC(C)(C)C)cc3)(C3CCCCCCCC3)N2)cc1.
What is the InChIKey of 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate?
The InChIKey is KFWKGASLFLYCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H85N7O5/c1-8-12-20-38(10-3)36-64-48(62)41-26-30-44(31-27-41)54-50-56-51(55-45-32-28-42(29-33-45)49(63)65-37-39(11-4)21-13-9-2)60-53(59-50,43-22-18-16-14-15-17-19-23-43)57-46-34-24-40(25-35-46)47(61)58-52(5,6)7/h24-35,38-39,43,47-48,50-51,54-62H,8-23,36-37H2,1-7H3.
What are the key properties of 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate?
2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate has a molecular weight of 900.31 g/mol, XLogP of 11.05, 24 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-4-cyclononyl-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate is sourced from PubChem (CID 130330464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).