2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid

C14H17NO4 — CID 43092174

IUPAC2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid
SMILESCCOc1ccc(/C=C/C(=O)N(C)CC(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-3-19-12-7-4-11(5-8-12)6-9-13(16)15(2)10-14(17)18/h4-9H,3,10H2,1-2H3,(H,17,18)/b9-6+
InChIKeyRDWDNLBMNKTCBB-RMKNXTFCSA-N
MW263.29 g/mol
LogP1.64
Rot. Bonds6

About 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid

2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid (PubChem CID 43092174) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid
PubChem CID43092174
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid
SMILESCCOc1ccc(/C=C/C(=O)N(C)CC(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-3-19-12-7-4-11(5-8-12)6-9-13(16)15(2)10-14(17)18/h4-9H,3,10H2,1-2H3,(H,17,18)/b9-6+
InChIKeyRDWDNLBMNKTCBB-RMKNXTFCSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 28639843
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012497
2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid
CID 110488946
3-(4-ethoxyphenyl)-N,N-diethylprop-2-enamide
CID 73010710
3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61007958
2-[3-(4-ethoxyphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930450
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide
CID 26904753
N-cyclopropyl-4-[(E)-3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxoprop-1-enyl]benzamide
CID 134048504
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
2-[(4-ethoxyphenyl)carbamoyl-methylamino]acetic acid
CID 43318374

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid (CID 43092174) is 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid is CCOc1ccc(/C=C/C(=O)N(C)CC(=O)O)cc1.
What is the InChIKey of 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid?
The InChIKey is RDWDNLBMNKTCBB-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-19-12-7-4-11(5-8-12)6-9-13(16)15(2)10-14(17)18/h4-9H,3,10H2,1-2H3,(H,17,18)/b9-6+.
What are the key properties of 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid?
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid has a molecular weight of 263.29 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid is sourced from PubChem (CID 43092174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).