(E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol

C21H25NO7 — CID 68962996

IUPAC(E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol
SMILESCN(CCc1ccccc1)CC(O)c1cc(O)cc(O)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21NO3.C4H4O4/c1-18(8-7-13-5-3-2-4-6-13)12-17(21)14-9-15(19)11-16(20)10-14;5-3(6)1-2-4(7)8/h2-6,9-11,17,19-21H,7-8,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJELDFTUTFPQGKG-WLHGVMLRSA-N
MW403.43 g/mol
LogP2.02
Rot. Bonds8

About (E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol

(E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol (PubChem CID 68962996) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol
PubChem CID68962996
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name(E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol
SMILESCN(CCc1ccccc1)CC(O)c1cc(O)cc(O)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21NO3.C4H4O4/c1-18(8-7-13-5-3-2-4-6-13)12-17(21)14-9-15(19)11-16(20)10-14;5-3(6)1-2-4(7)8/h2-6,9-11,17,19-21H,7-8,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJELDFTUTFPQGKG-WLHGVMLRSA-N
XLogP2.02
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-[methyl-[2-(3-methylphenyl)ethyl]amino]-1-phenylethanol
CID 28635005
but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine
CID 70089949
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]propanoate
CID 62011888
1-cyclopropyl-2-[methyl(2-phenylethyl)amino]ethanol
CID 65486700
4-[3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]propyl]phenol
CID 70462662
(1S)-2-[methyl-[3-(4-phenylmethoxyphenyl)propyl]amino]-1-phenylethanol
CID 70593836
2-(ethylamino)-3-[methyl(2-phenylethyl)amino]propanoic acid
CID 65485946
1-cyclopentyl-3-[methyl(2-phenylethyl)amino]propan-2-ol
CID 103160083
but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine
CID 70090594
(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
CID 51042275
(1S)-1-[2-[methyl(2-phenylethyl)amino]phenyl]ethanol
CID 65486288
4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 6735055

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol?
The IUPAC name of (E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol (CID 68962996) is (E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol?
The canonical SMILES for (E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol is CN(CCc1ccccc1)CC(O)c1cc(O)cc(O)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol?
The InChIKey is JELDFTUTFPQGKG-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H21NO3.C4H4O4/c1-18(8-7-13-5-3-2-4-6-13)12-17(21)14-9-15(19)11-16(20)10-14;5-3(6)1-2-4(7)8/h2-6,9-11,17,19-21H,7-8,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol?
(E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol has a molecular weight of 403.43 g/mol, XLogP of 2.02, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 68962996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).