ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate

C16H21NO4 — CID 67938405

IUPACethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate
SMILESCCOC(=O)C=C(CC)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO4/c1-3-13(10-16(18)19-4-2)17-8-7-12-5-6-14-15(9-12)21-11-20-14/h5-6,9-10,17H,3-4,7-8,11H2,1-2H3
InChIKeyAMZAUYLVXNFUJH-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.40
Rot. Bonds7

About ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate

ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate (PubChem CID 67938405) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate
PubChem CID67938405
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate
SMILESCCOC(=O)C=C(CC)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO4/c1-3-13(10-16(18)19-4-2)17-8-7-12-5-6-14-15(9-12)21-11-20-14/h5-6,9-10,17H,3-4,7-8,11H2,1-2H3
InChIKeyAMZAUYLVXNFUJH-UHFFFAOYSA-N
XLogP2.40
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate
CID 151942297
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
ethyl 4-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164644
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
CID 173077983
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
CID 115154322
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide
CID 18159601
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide
CID 87011212

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate?
The IUPAC name of ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate (CID 67938405) is ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate.
What is the SMILES notation for ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate?
The canonical SMILES for ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate is CCOC(=O)C=C(CC)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate?
The InChIKey is AMZAUYLVXNFUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-13(10-16(18)19-4-2)17-8-7-12-5-6-14-15(9-12)21-11-20-14/h5-6,9-10,17H,3-4,7-8,11H2,1-2H3.
What are the key properties of ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate?
ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate is sourced from PubChem (CID 67938405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).