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

C15H17NO4 — CID 79263563

IUPAC2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C=Cc1cccc(OC)c1
InChIInChI=1S/C15H17NO4/c1-3-9-16(11-15(18)19)14(17)8-7-12-5-4-6-13(10-12)20-2/h3-8,10H,1,9,11H2,2H3,(H,18,19)
InChIKeySFMNDMUHQAAJDF-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.81
Rot. Bonds7

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

2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid (PubChem CID 79263563) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
PubChem CID79263563
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C=Cc1cccc(OC)c1
InChIInChI=1S/C15H17NO4/c1-3-9-16(11-15(18)19)14(17)8-7-12-5-4-6-13(10-12)20-2/h3-8,10H,1,9,11H2,2H3,(H,18,19)
InChIKeySFMNDMUHQAAJDF-UHFFFAOYSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-N-benzyl-3-(3-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 126836586
(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79263049
2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79262075
(E)-N-(2-aminoethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 82354408
(E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 47074626
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456
(E)-N-ethyl-N-(3-hydroxypropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 115771272
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
CID 47255947
(Z)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(3-methoxyphenyl)pent-1-en-3-one
CID 92858992

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid (CID 79263563) is 2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)C=Cc1cccc(OC)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid?
The InChIKey is SFMNDMUHQAAJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-9-16(11-15(18)19)14(17)8-7-12-5-4-6-13(10-12)20-2/h3-8,10H,1,9,11H2,2H3,(H,18,19).
What are the key properties of 2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid?
2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid has a molecular weight of 275.30 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79263563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).