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

C16H21NO4 — CID 61012497

IUPAC2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)/C=C/c1ccc(OCC)cc1
InChIInChI=1S/C16H21NO4/c1-3-11-17(12-16(19)20)15(18)10-7-13-5-8-14(9-6-13)21-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,19,20)/b10-7+
InChIKeyXQXUZGVXGYXKMQ-JXMROGBWSA-N
MW291.35 g/mol
LogP2.42
Rot. Bonds8

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

2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid (PubChem CID 61012497) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid
PubChem CID61012497
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)/C=C/c1ccc(OCC)cc1
InChIInChI=1S/C16H21NO4/c1-3-11-17(12-16(19)20)15(18)10-7-13-5-8-14(9-6-13)21-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,19,20)/b10-7+
InChIKeyXQXUZGVXGYXKMQ-JXMROGBWSA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.42
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

2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid
CID 43092174
3-(4-ethoxyphenyl)-N,N-diethylprop-2-enamide
CID 73010710
3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61007958
(E)-3-[4-(methoxymethoxy)phenyl]-N,N-dipropylprop-2-enamide
CID 110498588
3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid
CID 110498642
3-(4-methoxyphenyl)-N,N-dipropylprop-2-enamide
CID 3500968
(E)-3-(4-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 28639843
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-propylamino]acetate
CID 61008015
2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012488
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[benzyl-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanamide
CID 28642606
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid
CID 54898473

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid (CID 61012497) is 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)/C=C/c1ccc(OCC)cc1.
What is the InChIKey of 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid?
The InChIKey is XQXUZGVXGYXKMQ-JXMROGBWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-11-17(12-16(19)20)15(18)10-7-13-5-8-14(9-6-13)21-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,19,20)/b10-7+.
What are the key properties of 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid?
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.42, 8 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]-propylamino]acetic acid is sourced from PubChem (CID 61012497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).