ethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate

C13H27N3O3 — CID 175965911

IUPACethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate
SMILESCCOCNCCNCCNCC=CC(=O)OCC
InChIInChI=1S/C13H27N3O3/c1-3-18-12-16-11-10-15-9-8-14-7-5-6-13(17)19-4-2/h5-6,14-16H,3-4,7-12H2,1-2H3
InChIKeyOZHHSJBOARYKMX-UHFFFAOYSA-N
MW273.38 g/mol
LogP-0.13
Rot. Bonds13

About ethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate

ethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate (PubChem CID 175965911) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate
PubChem CID175965911
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Nameethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate
SMILESCCOCNCCNCCNCC=CC(=O)OCC
InChIInChI=1S/C13H27N3O3/c1-3-18-12-16-11-10-15-9-8-14-7-5-6-13(17)19-4-2/h5-6,14-16H,3-4,7-12H2,1-2H3
InChIKeyOZHHSJBOARYKMX-UHFFFAOYSA-N
XLogP-0.13
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate?
The IUPAC name of ethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate (CID 175965911) is ethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate.
What is the SMILES notation for ethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate?
The canonical SMILES for ethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate is CCOCNCCNCCNCC=CC(=O)OCC.
What is the InChIKey of ethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate?
The InChIKey is OZHHSJBOARYKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-3-18-12-16-11-10-15-9-8-14-7-5-6-13(17)19-4-2/h5-6,14-16H,3-4,7-12H2,1-2H3.
What are the key properties of ethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate?
ethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate has a molecular weight of 273.38 g/mol, XLogP of -0.13, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(ethoxymethylamino)ethylamino]ethylamino]but-2-enoate is sourced from PubChem (CID 175965911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).