ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate

C15H17NO2 — CID 102186725

IUPACethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate
SMILESC#CCN(/C=C/C(=O)OCC)Cc1ccccc1
InChIInChI=1S/C15H17NO2/c1-3-11-16(12-10-15(17)18-4-2)13-14-8-6-5-7-9-14/h1,5-10,12H,4,11,13H2,2H3/b12-10+
InChIKeyQHEIYMIXXJYKQC-ZRDIBKRKSA-N
MW243.31 g/mol
LogP2.20
Rot. Bonds6

About ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate

ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate (PubChem CID 102186725) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate
PubChem CID102186725
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate
SMILESC#CCN(/C=C/C(=O)OCC)Cc1ccccc1
InChIInChI=1S/C15H17NO2/c1-3-11-16(12-10-15(17)18-4-2)13-14-8-6-5-7-9-14/h1,5-10,12H,4,11,13H2,2H3/b12-10+
InChIKeyQHEIYMIXXJYKQC-ZRDIBKRKSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-(dibenzylamino)prop-2-enoate
CID 5382919
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
ethyl 3-(N-methylanilino)prop-2-enoate
CID 174882513
ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate
CID 11573236
ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
ethyl (Z)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate
CID 134832400
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl (Z)-4-(N-methylanilino)-4-oxobut-2-enoate
CID 6152798
methyl 2-[benzyl(prop-2-ynyl)amino]acetate
CID 87487327
trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate
CID 10993964
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 2-[benzyl(cyanomethyl)amino]acetate
CID 78977806

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate (CID 102186725) is ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate is C#CCN(/C=C/C(=O)OCC)Cc1ccccc1.
What is the InChIKey of ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate?
The InChIKey is QHEIYMIXXJYKQC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-11-16(12-10-15(17)18-4-2)13-14-8-6-5-7-9-14/h1,5-10,12H,4,11,13H2,2H3/b12-10+.
What are the key properties of ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate?
ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate has a molecular weight of 243.31 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate is sourced from PubChem (CID 102186725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).