dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate

C22H26N2O5 — CID 168566177

IUPACdimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(CCNCC(O)c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C22H26N2O5/c1-28-21(26)14-19(22(27)29-2)24-18-10-8-16(9-11-18)12-13-23-15-20(25)17-6-4-3-5-7-17/h3-11,14,20,23-25H,12-13,15H2,1-2H3/b19-14+
InChIKeySSDAROOJQFOHBD-XMHGGMMESA-N
MW398.46 g/mol
LogP2.19
Rot. Bonds10

About dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate

dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate (PubChem CID 168566177) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate
PubChem CID168566177
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namedimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(CCNCC(O)c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C22H26N2O5/c1-28-21(26)14-19(22(27)29-2)24-18-10-8-16(9-11-18)12-13-23-15-20(25)17-6-4-3-5-7-17/h3-11,14,20,23-25H,12-13,15H2,1-2H3/b19-14+
InChIKeySSDAROOJQFOHBD-XMHGGMMESA-N
XLogP2.19
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetate
CID 54411286
dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822
N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]pyridine-2-carboxamide;dihydrochloride
CID 18319731
(2R)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]propanoic acid
CID 67001965
ethane;2-[2-(4-ethenylphenyl)ethylamino]-1-phenylethanol
CID 144821977
5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537250
N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 46192969
N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 46192825
(1R)-2-[2-(3-chloro-4-methoxyphenyl)ethylamino]-1-phenylethanol
CID 7319732
dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate
CID 168566316
2-(2-acetamido-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 18319845
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;ethane
CID 144990968

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate (CID 168566177) is dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(CCNCC(O)c2ccccc2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate?
The InChIKey is SSDAROOJQFOHBD-XMHGGMMESA-N. The full InChI is InChI=1S/C22H26N2O5/c1-28-21(26)14-19(22(27)29-2)24-18-10-8-16(9-11-18)12-13-23-15-20(25)17-6-4-3-5-7-17/h3-11,14,20,23-25H,12-13,15H2,1-2H3/b19-14+.
What are the key properties of dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate has a molecular weight of 398.46 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate is sourced from PubChem (CID 168566177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).