(E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid

C16H21NO4 — CID 107940826

IUPAC(E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid
SMILESCCCOCC(=O)Nc1ccc(/C=C/C(=O)O)cc1CC
InChIInChI=1S/C16H21NO4/c1-3-9-21-11-15(18)17-14-7-5-12(6-8-16(19)20)10-13(14)4-2/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,18)(H,19,20)/b8-6+
InChIKeyXMLPHHCKWUCHBP-SOFGYWHQSA-N
MW291.35 g/mol
LogP2.71
Rot. Bonds8

About (E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid (PubChem CID 107940826) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid
PubChem CID107940826
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid
SMILESCCCOCC(=O)Nc1ccc(/C=C/C(=O)O)cc1CC
InChIInChI=1S/C16H21NO4/c1-3-9-21-11-15(18)17-14-7-5-12(6-8-16(19)20)10-13(14)4-2/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,18)(H,19,20)/b8-6+
InChIKeyXMLPHHCKWUCHBP-SOFGYWHQSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid
CID 81290321
(E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid
CID 81288227
(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 81291331
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid
CID 59467294
(E)-3-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631
N-(2,6-dimethyl-3-pyridinyl)-2-propoxyacetamide
CID 103747540
4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid
CID 114018149
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-[3-ethyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999094
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide
CID 107940393

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid (CID 107940826) is (E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid is CCCOCC(=O)Nc1ccc(/C=C/C(=O)O)cc1CC.
What is the InChIKey of (E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is XMLPHHCKWUCHBP-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-9-21-11-15(18)17-14-7-5-12(6-8-16(19)20)10-13(14)4-2/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,18)(H,19,20)/b8-6+.
What are the key properties of (E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 107940826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).