methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate

C16H22N2O5 — CID 42537291

IUPACmethyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate
SMILESCOC(=O)/C=C(/Nc1ccc(OCCO)cc1)C(=O)NC(C)C
InChIInChI=1S/C16H22N2O5/c1-11(2)17-16(21)14(10-15(20)22-3)18-12-4-6-13(7-5-12)23-9-8-19/h4-7,10-11,18-19H,8-9H2,1-3H3,(H,17,21)/b14-10+
InChIKeyMRXWUYFZZKSQHT-GXDHUFHOSA-N
MW322.36 g/mol
LogP1.05
Rot. Bonds8

About methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate

methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate (PubChem CID 42537291) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate
PubChem CID42537291
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate
SMILESCOC(=O)/C=C(/Nc1ccc(OCCO)cc1)C(=O)NC(C)C
InChIInChI=1S/C16H22N2O5/c1-11(2)17-16(21)14(10-15(20)22-3)18-12-4-6-13(7-5-12)23-9-8-19/h4-7,10-11,18-19H,8-9H2,1-3H3,(H,17,21)/b14-10+
InChIKeyMRXWUYFZZKSQHT-GXDHUFHOSA-N
XLogP1.05
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate 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-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid
CID 16648127
methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate
CID 16648140
dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate
CID 168568093
N-[4-(2-hydroxyethoxy)phenyl]-4-methoxybutanamide
CID 139895558
dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate
CID 168568896
dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate
CID 168570210
dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
CID 168568796
methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate
CID 16648095
methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate
CID 28638022
(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid
CID 146213829
dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate
CID 5381085
1-butan-2-yl-3-[4-(2-methoxyethoxy)phenyl]urea
CID 47202620

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate?
The IUPAC name of methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate (CID 42537291) is methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate is COC(=O)/C=C(/Nc1ccc(OCCO)cc1)C(=O)NC(C)C.
What is the InChIKey of methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate?
The InChIKey is MRXWUYFZZKSQHT-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-11(2)17-16(21)14(10-15(20)22-3)18-12-4-6-13(7-5-12)23-9-8-19/h4-7,10-11,18-19H,8-9H2,1-3H3,(H,17,21)/b14-10+.
What are the key properties of methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate?
methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate has a molecular weight of 322.36 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate is sourced from PubChem (CID 42537291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).