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

C44H69N7O5 — CID 142170161

IUPAC2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate
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/C44H69N7O5/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/h16-27,30-31,38-39,41-43,45-53H,8-15,28-29H2,1-7H3
InChIKeyNDAPSLSPFAUIIO-UHFFFAOYSA-N
MW776.08 g/mol
LogP7.93
Rot. Bonds23

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

2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate (PubChem CID 142170161) has the molecular formula C44H69N7O5 and a molecular weight of 776.08 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-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]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate
PubChem CID142170161
Molecular FormulaC44H69N7O5
Molecular Weight776.08 g/mol
Exact Mass775.54
IUPAC Name2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate
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/C44H69N7O5/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/h16-27,30-31,38-39,41-43,45-53H,8-15,28-29H2,1-7H3
InChIKeyNDAPSLSPFAUIIO-UHFFFAOYSA-N
XLogP7.93
TPSA160.20 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500776.08
LogP ≤ 57.93
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]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-[[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-ethylhexyl 4-(2-hydroxyethylamino)benzoate
CID 61304667
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
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
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate
CID 23386483
bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate
CID 118499992
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-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]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate (CID 142170161) is 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-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]-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]-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)NC(C)(C)C)cc3)NC(Nc3ccc(C(O)OCC(CC)CCCC)cc3)N2)cc1.
What is the InChIKey of 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate?
The InChIKey is NDAPSLSPFAUIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69N7O5/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/h16-27,30-31,38-39,41-43,45-53H,8-15,28-29H2,1-7H3.
What are the key properties of 2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate?
2-ethylhexyl 4-[[4-[4-[(tert-butylamino)-hydroxymethyl]anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate has a molecular weight of 776.08 g/mol, XLogP of 7.93, 23 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]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,3,5-triazinan-2-yl]amino]benzoate is sourced from PubChem (CID 142170161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).