2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid

C16H19NO3 — CID 79262075

IUPAC2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C=Cc1ccc(CC)cc1
InChIInChI=1S/C16H19NO3/c1-3-11-17(12-16(19)20)15(18)10-9-14-7-5-13(4-2)6-8-14/h3,5-10H,1,4,11-12H2,2H3,(H,19,20)
InChIKeyMCQHFJTVKSBUEF-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.36
Rot. Bonds7

About 2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid

2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid (PubChem CID 79262075) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
PubChem CID79262075
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C=Cc1ccc(CC)cc1
InChIInChI=1S/C16H19NO3/c1-3-11-17(12-16(19)20)15(18)10-9-14-7-5-13(4-2)6-8-14/h3,5-10H,1,4,11-12H2,2H3,(H,19,20)
InChIKeyMCQHFJTVKSBUEF-UHFFFAOYSA-N
XLogP2.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79263049
3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007114
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456
ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate
CID 115538904
2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79263563
2-[3-(1-methylpyrazol-4-yl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79262588
3-(4-tert-butylphenyl)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 3616986
2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 76865238
2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 77003605
2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79256893
2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid
CID 82325981
(E)-3-[4-(methanesulfonamido)phenyl]-N,N-bis(prop-2-enyl)prop-2-enamide
CID 31245132

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid (CID 79262075) is 2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)C=Cc1ccc(CC)cc1.
What is the InChIKey of 2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid?
The InChIKey is MCQHFJTVKSBUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-11-17(12-16(19)20)15(18)10-9-14-7-5-13(4-2)6-8-14/h3,5-10H,1,4,11-12H2,2H3,(H,19,20).
What are the key properties of 2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid?
2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid has a molecular weight of 273.33 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79262075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).