methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate

C15H21NO3 — CID 107736652

IUPACmethyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate
SMILESCCN(C/C=C(/C)C(=O)OC)c1cc(O)ccc1C
InChIInChI=1S/C15H21NO3/c1-5-16(9-8-12(3)15(18)19-4)14-10-13(17)7-6-11(14)2/h6-8,10,17H,5,9H2,1-4H3/b12-8-
InChIKeyYEJROLXOQUCWSM-WQLSENKSSA-N
MW263.34 g/mol
LogP2.65
Rot. Bonds5

About methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate

methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate (PubChem CID 107736652) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate
PubChem CID107736652
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate
SMILESCCN(C/C=C(/C)C(=O)OC)c1cc(O)ccc1C
InChIInChI=1S/C15H21NO3/c1-5-16(9-8-12(3)15(18)19-4)14-10-13(17)7-6-11(14)2/h6-8,10,17H,5,9H2,1-4H3/b12-8-
InChIKeyYEJROLXOQUCWSM-WQLSENKSSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid
CID 107736669
(N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide
CID 107737617
4-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]benzoic acid
CID 107736656
3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol
CID 126824354
methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate
CID 77075953
3-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]furan-2-carboxylic acid
CID 107736634
3-[ethyl(hydroxy)amino]-4-methylphenol
CID 174961453
methyl 3-[ethyl-(5-hydroxy-2-methylphenyl)sulfamoyl]propanoate
CID 61458556
N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide
CID 107735052
N-ethyl-N-(5-hydroxy-2-methylphenyl)-2-methylpentanamide
CID 43210202
2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]acetic acid
CID 107737112
N-ethyl-N-(5-hydroxy-2-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 107734471

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate (CID 107736652) is methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate is CCN(C/C=C(/C)C(=O)OC)c1cc(O)ccc1C.
What is the InChIKey of methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate?
The InChIKey is YEJROLXOQUCWSM-WQLSENKSSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-16(9-8-12(3)15(18)19-4)14-10-13(17)7-6-11(14)2/h6-8,10,17H,5,9H2,1-4H3/b12-8-.
What are the key properties of methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate?
methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate has a molecular weight of 263.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate is sourced from PubChem (CID 107736652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).