[4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol

C44H71N7O5 — CID 91237880

IUPAC[4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol
SMILESCCCCC(CC)COC(O)c1ccc(NC2NC(Nc3ccc(C(O)NC(C)(C)C)cc3)NC(Nc3ccc(C(O)OCC(CC)CCCC)cc3)N2)cc1
InChIInChI=1S/C44H71N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31,38-43,45-54H,8-15,28-29H2,1-7H3
InChIKeyCWKCAQGANYJROM-UHFFFAOYSA-N
MW778.10 g/mol
LogP7.78
Rot. Bonds24

About [4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol

[4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol (PubChem CID 91237880) has the molecular formula C44H71N7O5 and a molecular weight of 778.10 g/mol. Its IUPAC name is [4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol.

Molecular Properties

Compound Name[4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol
PubChem CID91237880
Molecular FormulaC44H71N7O5
Molecular Weight778.10 g/mol
Exact Mass777.55
IUPAC Name[4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol
SMILESCCCCC(CC)COC(O)c1ccc(NC2NC(Nc3ccc(C(O)NC(C)(C)C)cc3)NC(Nc3ccc(C(O)OCC(CC)CCCC)cc3)N2)cc1
InChIInChI=1S/C44H71N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31,38-43,45-54H,8-15,28-29H2,1-7H3
InChIKeyCWKCAQGANYJROM-UHFFFAOYSA-N
XLogP7.78
TPSA163.36 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500778.10
LogP ≤ 57.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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
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
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-(2-ethylhexoxy)-1-(4-ethylphenyl)propan-1-ol
CID 63467008
N-tert-butyl-2-(2-ethylhexoxy)butan-1-amine
CID 63492820
bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate
CID 118499992
1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol
CID 63489545
2-(4-bromophenyl)-2-(2-ethylhexoxy)-N-methylethanamine
CID 63474642
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
2-(2-ethylhexoxy)-N-methyl-2-phenylethanamine
CID 62110716
(1R)-1-[(2S)-2-ethylhexoxy]propan-1-amine
CID 96570976
3-(difluoromethoxymethyl)heptane
CID 162429038

Frequently Asked Questions

What is the IUPAC name of [4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol?
The IUPAC name of [4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol (CID 91237880) is [4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol.
What is the SMILES notation for [4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol?
The canonical SMILES for [4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol is CCCCC(CC)COC(O)c1ccc(NC2NC(Nc3ccc(C(O)NC(C)(C)C)cc3)NC(Nc3ccc(C(O)OCC(CC)CCCC)cc3)N2)cc1.
What is the InChIKey of [4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol?
The InChIKey is CWKCAQGANYJROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H71N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31,38-43,45-54H,8-15,28-29H2,1-7H3.
What are the key properties of [4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol?
[4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol has a molecular weight of 778.10 g/mol, XLogP of 7.78, 24 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4,6-bis[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]phenyl]-(tert-butylamino)methanol is sourced from PubChem (CID 91237880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).