1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone

C13H17NO3 — CID 82102263

IUPAC1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C13H17NO3/c1-4-7-14-9-12(15)11-8-10(16-2)5-6-13(11)17-3/h4-6,8,14H,1,7,9H2,2-3H3
InChIKeyJEQQJTANBDSTDC-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.66
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone

1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone (PubChem CID 82102263) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone
PubChem CID82102263
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C13H17NO3/c1-4-7-14-9-12(15)11-8-10(16-2)5-6-13(11)17-3/h4-6,8,14H,1,7,9H2,2-3H3
InChIKeyJEQQJTANBDSTDC-UHFFFAOYSA-N
XLogP1.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]methanesulfonamide
CID 94282290
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79285372
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
1-(2,5-dimethoxyphenyl)pentane-1,4-dione
CID 43608296
1-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanone
CID 13302045
3-(2,5-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698323
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7887090
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4722371
5-methoxy-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid
CID 45304182
N-(2,4-dimethoxyphenyl)-3-(prop-2-enylamino)propanamide
CID 109012115
1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone
CID 116589872

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone (CID 82102263) is 1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)c1cc(OC)ccc1OC.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone?
The InChIKey is JEQQJTANBDSTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-7-14-9-12(15)11-8-10(16-2)5-6-13(11)17-3/h4-6,8,14H,1,7,9H2,2-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone?
1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone has a molecular weight of 235.28 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 82102263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).