ethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate

C13H19N3O3 — CID 78954883

IUPACethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)CCn1ccnc1
InChIInChI=1S/C13H19N3O3/c1-3-7-16(10-13(18)19-4-2)12(17)5-8-15-9-6-14-11-15/h3,6,9,11H,1,4-5,7-8,10H2,2H3
InChIKeyWTXFESOHEGTPKC-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.85
Rot. Bonds8

About ethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate

ethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate (PubChem CID 78954883) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate
PubChem CID78954883
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nameethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)CCn1ccnc1
InChIInChI=1S/C13H19N3O3/c1-3-7-16(10-13(18)19-4-2)12(17)5-8-15-9-6-14-11-15/h3,6,9,11H,1,4-5,7-8,10H2,2H3
InChIKeyWTXFESOHEGTPKC-UHFFFAOYSA-N
XLogP0.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate
CID 115539077
ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate
CID 54896305
ethyl 2-[prop-2-enyl(3-pyridin-4-ylpropanoyl)amino]acetate
CID 115538896
2-[ethyl(3-imidazol-1-ylpropanoyl)amino]acetic acid
CID 61021860
ethyl 2-[3-methylsulfonylpropanoyl(prop-2-enyl)amino]acetate
CID 78978338
ethyl 2-[(1,3-dimethylpyrazole-4-carbonyl)-prop-2-enylamino]acetate
CID 113235364
ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate
CID 115536670
N,N-bis(2-hydroxyethyl)-3-imidazol-1-ylpropanamide
CID 61235262
ethyl 2-[4-methoxypentanoyl(prop-2-enyl)amino]acetate
CID 113374924
ethyl 2-[3-cyclopentylpropanoyl(prop-2-enyl)amino]acetate
CID 78978796
ethyl 2-[(3-ethyl-1-methylpyrazole-5-carbonyl)-prop-2-enylamino]acetate
CID 115538810
ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
CID 154764766

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate?
The IUPAC name of ethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate (CID 78954883) is ethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate.
What is the SMILES notation for ethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate?
The canonical SMILES for ethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate is C=CCN(CC(=O)OCC)C(=O)CCn1ccnc1.
What is the InChIKey of ethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate?
The InChIKey is WTXFESOHEGTPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-7-16(10-13(18)19-4-2)12(17)5-8-15-9-6-14-11-15/h3,6,9,11H,1,4-5,7-8,10H2,2H3.
What are the key properties of ethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate?
ethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate has a molecular weight of 265.31 g/mol, XLogP of 0.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate is sourced from PubChem (CID 78954883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).