ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate

C17H23NO3 — CID 60703386

IUPACethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)/C=C/c1ccc(C)cc1C
InChIInChI=1S/C17H23NO3/c1-4-21-17(20)6-5-11-18-16(19)10-9-15-8-7-13(2)12-14(15)3/h7-10,12H,4-6,11H2,1-3H3,(H,18,19)/b10-9+
InChIKeyRZUKEXVFLJZCSJ-MDZDMXLPSA-N
MW289.38 g/mol
LogP2.78
Rot. Bonds7

About ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate

ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate (PubChem CID 60703386) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate
PubChem CID60703386
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)/C=C/c1ccc(C)cc1C
InChIInChI=1S/C17H23NO3/c1-4-21-17(20)6-5-11-18-16(19)10-9-15-8-7-13(2)12-14(15)3/h7-10,12H,4-6,11H2,1-3H3,(H,18,19)/b10-9+
InChIKeyRZUKEXVFLJZCSJ-MDZDMXLPSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
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-(2,4-dimethylphenyl)-N-(4-hydroxybutyl)prop-2-enamide
CID 106842991
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175
4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43239299
(E)-3-(2,4-dimethylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide
CID 115699885
(E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 103843227
4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80539131
(E)-3-(4-hydroxy-2-methylphenyl)-N-nonylprop-2-enamide
CID 23017898
ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate
CID 60700311
ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate
CID 37254949
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
(E)-3-(2,4-dimethylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115668495
N-[2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]-3-hydroxypyridine-2-carboxamide
CID 98497432

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate (CID 60703386) is ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate is CCOC(=O)CCCNC(=O)/C=C/c1ccc(C)cc1C.
What is the InChIKey of ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate?
The InChIKey is RZUKEXVFLJZCSJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-21-17(20)6-5-11-18-16(19)10-9-15-8-7-13(2)12-14(15)3/h7-10,12H,4-6,11H2,1-3H3,(H,18,19)/b10-9+.
What are the key properties of ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate?
ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate has a molecular weight of 289.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate is sourced from PubChem (CID 60703386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).