ethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate

C11H19ClN2O4 — CID 55006234

IUPACethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)NC(=O)CCCl
InChIInChI=1S/C11H19ClN2O4/c1-3-7-14(8-10(16)18-4-2)11(17)13-9(15)5-6-12/h3-8H2,1-2H3,(H,13,15,17)
InChIKeyVQOODWOIWVPZNA-UHFFFAOYSA-N
MW278.74 g/mol
LogP1.13
Rot. Bonds7

About ethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate

ethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate (PubChem CID 55006234) has the molecular formula C11H19ClN2O4 and a molecular weight of 278.74 g/mol. Its IUPAC name is ethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate
PubChem CID55006234
Molecular FormulaC11H19ClN2O4
Molecular Weight278.74 g/mol
Exact Mass278.10
IUPAC Nameethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)NC(=O)CCCl
InChIInChI=1S/C11H19ClN2O4/c1-3-7-14(8-10(16)18-4-2)11(17)13-9(15)5-6-12/h3-8H2,1-2H3,(H,13,15,17)
InChIKeyVQOODWOIWVPZNA-UHFFFAOYSA-N
XLogP1.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3,4-dichlorophenyl)carbamoyl-propylamino]acetate
CID 61008817
ethyl 2-[carbonochloridoyl(ethyl)amino]acetate
CID 168874340
ethyl 2-[2-chloroethyl(methyl)amino]acetate
CID 24846020
5-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methyl-5-oxopentanoic acid
CID 62965168
ethyl 2-[6-acetamidohexanoyl(propyl)amino]acetate
CID 61006881
ethyl 2-[2-(carbamoylamino)propanoyl-propylamino]acetate
CID 54898521
ethyl 2-[5-chloropentanoyl(2-methoxyethyl)amino]acetate
CID 54875632
4-[(2-ethoxy-2-oxoethyl)-propylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498133
ethyl 2-[(4-methylcyclohexanecarbonyl)-propylamino]acetate
CID 79005878
ethyl 2-[(2-cyclopentylacetyl)-propylamino]acetate
CID 54899097
(1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962318
ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate
CID 121478243

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate?
The IUPAC name of ethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate (CID 55006234) is ethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate.
What is the SMILES notation for ethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate?
The canonical SMILES for ethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate is CCCN(CC(=O)OCC)C(=O)NC(=O)CCCl.
What is the InChIKey of ethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate?
The InChIKey is VQOODWOIWVPZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O4/c1-3-7-14(8-10(16)18-4-2)11(17)13-9(15)5-6-12/h3-8H2,1-2H3,(H,13,15,17).
What are the key properties of ethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate?
ethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate has a molecular weight of 278.74 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate is sourced from PubChem (CID 55006234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).