2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol

C49H54N2O8 — CID 59516734

IUPAC2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol
SMILESCc1ccc(OC(O)CN(CC(O)Oc2ccc(C)cc2)c2ccc(Cc3ccc(N(CC(O)Oc4ccc(C)cc4)CC(O)Oc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H54N2O8/c1-34-5-21-42(22-6-34)56-46(52)30-50(31-47(53)57-43-23-7-35(2)8-24-43)40-17-13-38(14-18-40)29-39-15-19-41(20-16-39)51(32-48(54)58-44-25-9-36(3)10-26-44)33-49(55)59-45-27-11-37(4)12-28-45/h5-28,46-49,52-55H,29-33H2,1-4H3
InChIKeyIPNPJPZAKPIHHO-UHFFFAOYSA-N
MW798.98 g/mol
LogP7.71
Rot. Bonds20

About 2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol

2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol (PubChem CID 59516734) has the molecular formula C49H54N2O8 and a molecular weight of 798.98 g/mol. Its IUPAC name is 2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol.

Molecular Properties

Compound Name2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol
PubChem CID59516734
Molecular FormulaC49H54N2O8
Molecular Weight798.98 g/mol
Exact Mass798.39
IUPAC Name2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol
SMILESCc1ccc(OC(O)CN(CC(O)Oc2ccc(C)cc2)c2ccc(Cc3ccc(N(CC(O)Oc4ccc(C)cc4)CC(O)Oc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H54N2O8/c1-34-5-21-42(22-6-34)56-46(52)30-50(31-47(53)57-43-23-7-35(2)8-24-43)40-17-13-38(14-18-40)29-39-15-19-41(20-16-39)51(32-48(54)58-44-25-9-36(3)10-26-44)33-49(55)59-45-27-11-37(4)12-28-45/h5-28,46-49,52-55H,29-33H2,1-4H3
InChIKeyIPNPJPZAKPIHHO-UHFFFAOYSA-N
XLogP7.71
TPSA124.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.98
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol with MolForge

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Related Compounds

2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol
CID 22255839
1-methyl-4-[4-[[4-[4-[[4-[4-[[4-(4-methylphenoxy)phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]benzene
CID 130432775
(2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol
CID 98340421
2-(4-methylphenyl)-1-phenoxyethanol
CID 57226645
1-[4-(N-[4-(1-hydroxyethoxy)phenyl]-4-methylanilino)phenoxy]ethanol
CID 71095103
4-methyl-N,N-bis[(4-methylphenyl)methyl]aniline
CID 70930364
disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate
CID 87929846
1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 161043198
1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline
CID 87817788
N-ethyl-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 138518716
2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid
CID 87235375
1-[4-(difluoromethoxy)phenyl]-2-(4-methylphenyl)ethanol
CID 63017905

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol?
The IUPAC name of 2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol (CID 59516734) is 2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol.
What is the SMILES notation for 2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol?
The canonical SMILES for 2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol is Cc1ccc(OC(O)CN(CC(O)Oc2ccc(C)cc2)c2ccc(Cc3ccc(N(CC(O)Oc4ccc(C)cc4)CC(O)Oc4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol?
The InChIKey is IPNPJPZAKPIHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N2O8/c1-34-5-21-42(22-6-34)56-46(52)30-50(31-47(53)57-43-23-7-35(2)8-24-43)40-17-13-38(14-18-40)29-39-15-19-41(20-16-39)51(32-48(54)58-44-25-9-36(3)10-26-44)33-49(55)59-45-27-11-37(4)12-28-45/h5-28,46-49,52-55H,29-33H2,1-4H3.
What are the key properties of 2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol?
2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol has a molecular weight of 798.98 g/mol, XLogP of 7.71, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol is sourced from PubChem (CID 59516734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).