(E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid

C15H21NO3 — CID 115236974

IUPAC(E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid
SMILESCOc1ccc(N(C)C/C=C/C(=O)O)cc1C(C)C
InChIInChI=1S/C15H21NO3/c1-11(2)13-10-12(7-8-14(13)19-4)16(3)9-5-6-15(17)18/h5-8,10-11H,9H2,1-4H3,(H,17,18)/b6-5+
InChIKeyKFSXWJDWHZFXIZ-AATRIKPKSA-N
MW263.34 g/mol
LogP2.90
Rot. Bonds6

About (E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid

(E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid (PubChem CID 115236974) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid
PubChem CID115236974
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid
SMILESCOc1ccc(N(C)C/C=C/C(=O)O)cc1C(C)C
InChIInChI=1S/C15H21NO3/c1-11(2)13-10-12(7-8-14(13)19-4)16(3)9-5-6-15(17)18/h5-8,10-11H,9H2,1-4H3,(H,17,18)/b6-5+
InChIKeyKFSXWJDWHZFXIZ-AATRIKPKSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-N-methyl-3-propan-2-ylanilino)acetamide
CID 115259761
4-methoxy-N-(methoxymethyl)-N-methyl-3-propan-2-ylaniline
CID 115258339
(E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid
CID 115236962
2-hydroxy-N-(4-methoxy-3-propan-2-ylphenyl)-N-methylacetamide
CID 115139677
2-chloro-N-(4-methoxy-3-propan-2-ylphenyl)-N-methylacetamide
CID 115161877
(E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid
CID 115237024
(E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid
CID 115236996
N-(4-methoxy-3-propan-2-ylphenyl)-N,2-dimethylbutane-1,4-diamine
CID 115202419
N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166361
(E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid
CID 115237180
2-N-(4-methoxy-3-propan-2-ylphenyl)-2-N,3-dimethylbutane-1,2-diamine
CID 115138007
2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid
CID 82296347

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid (CID 115236974) is (E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid is COc1ccc(N(C)C/C=C/C(=O)O)cc1C(C)C.
What is the InChIKey of (E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid?
The InChIKey is KFSXWJDWHZFXIZ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(2)13-10-12(7-8-14(13)19-4)16(3)9-5-6-15(17)18/h5-8,10-11H,9H2,1-4H3,(H,17,18)/b6-5+.
What are the key properties of (E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid?
(E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid is sourced from PubChem (CID 115236974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).