[2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate

C9H14N2O4 — CID 21107856

IUPAC[2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate
SMILESC=CC(=O)N(CCNOC(C)=O)C(C)=O
InChIInChI=1S/C9H14N2O4/c1-4-9(14)11(7(2)12)6-5-10-15-8(3)13/h4,10H,1,5-6H2,2-3H3
InChIKeySFSCJJQVISTLON-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.38
Rot. Bonds5

About [2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate

[2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate (PubChem CID 21107856) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is [2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate.

Molecular Properties

Compound Name[2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate
PubChem CID21107856
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name[2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate
SMILESC=CC(=O)N(CCNOC(C)=O)C(C)=O
InChIInChI=1S/C9H14N2O4/c1-4-9(14)11(7(2)12)6-5-10-15-8(3)13/h4,10H,1,5-6H2,2-3H3
InChIKeySFSCJJQVISTLON-UHFFFAOYSA-N
XLogP-0.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[Acetyl(2-methylprop-2-enoyl)amino]ethylamino] acetate
CID 21107857
Acetyloxy-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 91301413
N,N-dimethyl-2-(prop-2-enoylamino)ethanamine oxide
CID 140029823
Propanoate;trimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 140174066
Acetic acid;1-(2-aminoethyl)pyrrole-2,5-dione
CID 162324049
[2-(2,5-Dioxopyrrol-1-yl)ethylamino] propanoate
CID 175387478

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate?
The IUPAC name of [2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate (CID 21107856) is [2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate.
What is the SMILES notation for [2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate?
The canonical SMILES for [2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate is C=CC(=O)N(CCNOC(C)=O)C(C)=O.
What is the InChIKey of [2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate?
The InChIKey is SFSCJJQVISTLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-4-9(14)11(7(2)12)6-5-10-15-8(3)13/h4,10H,1,5-6H2,2-3H3.
What are the key properties of [2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate?
[2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate has a molecular weight of 214.22 g/mol, XLogP of -0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(prop-2-enoyl)amino]ethylamino] acetate is sourced from PubChem (CID 21107856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).