ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate

C15H17NO3 — CID 173455494

IUPACethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate
SMILESC#CCOc1ccccc1NC(C)=CC(=O)OCC
InChIInChI=1S/C15H17NO3/c1-4-10-19-14-9-7-6-8-13(14)16-12(3)11-15(17)18-5-2/h1,6-9,11,16H,5,10H2,2-3H3
InChIKeyJOTWUFVMIOXFNO-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.58
Rot. Bonds6

About ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate

ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate (PubChem CID 173455494) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate
PubChem CID173455494
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Nameethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate
SMILESC#CCOc1ccccc1NC(C)=CC(=O)OCC
InChIInChI=1S/C15H17NO3/c1-4-10-19-14-9-7-6-8-13(14)16-12(3)11-15(17)18-5-2/h1,6-9,11,16H,5,10H2,2-3H3
InChIKeyJOTWUFVMIOXFNO-UHFFFAOYSA-N
XLogP2.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
N-methyl-2-prop-2-ynoxyaniline
CID 130693648
2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid
CID 122090530
ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate
CID 70394620
ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate
CID 70457432
(Z)-4-(2-methoxyanilino)pent-3-en-2-one
CID 102222000
3-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 119263917
2-(2-acetamidophenoxy)-N-prop-2-ynylacetamide
CID 9017984
4-amino-N-(2-ethoxyphenyl)butanamide;hydrochloride
CID 119263924
ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate
CID 82350156
N-(2-propoxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 112722694
(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
CID 15419007

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate?
The IUPAC name of ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate (CID 173455494) is ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate.
What is the SMILES notation for ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate?
The canonical SMILES for ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate is C#CCOc1ccccc1NC(C)=CC(=O)OCC.
What is the InChIKey of ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate?
The InChIKey is JOTWUFVMIOXFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-10-19-14-9-7-6-8-13(14)16-12(3)11-15(17)18-5-2/h1,6-9,11,16H,5,10H2,2-3H3.
What are the key properties of ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate?
ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate has a molecular weight of 259.30 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate is sourced from PubChem (CID 173455494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).