ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate

C16H19NO3 — CID 61008491

IUPACethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)C#Cc1ccccc1
InChIInChI=1S/C16H19NO3/c1-3-12-17(13-16(19)20-4-2)15(18)11-10-14-8-6-5-7-9-14/h5-9H,3-4,12-13H2,1-2H3
InChIKeyIDLVTJKGQVPYNP-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.84
Rot. Bonds5

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

ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate (PubChem CID 61008491) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate
PubChem CID61008491
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)C#Cc1ccccc1
InChIInChI=1S/C16H19NO3/c1-3-12-17(13-16(19)20-4-2)15(18)11-10-14-8-6-5-7-9-14/h5-9H,3-4,12-13H2,1-2H3
InChIKeyIDLVTJKGQVPYNP-UHFFFAOYSA-N
XLogP1.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate
CID 55005905
ethyl 2-[3-phenylprop-2-ynoyl(propan-2-yl)amino]acetate
CID 61021309
methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate
CID 62952801
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-propylamino]acetate
CID 61008015
ethyl 2-[2-phenylbutanoyl(propyl)amino]acetate
CID 61008627
ethyl 2-[propyl(pyridine-2-carbonyl)amino]acetate
CID 54898857
2-[2-(dimethylamino)ethyl-(3-phenylprop-2-ynoyl)amino]acetic acid
CID 107423505
N-ethyl-N-(2-hydroxyethyl)-3-phenylprop-2-ynamide
CID 60957047
ethyl 2-[(3-cyanophenyl)carbamoyl-propylamino]acetate
CID 61008516
ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate
CID 61012884
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329
ethyl 2-[(1-methylpyrrole-2-carbonyl)-propylamino]acetate
CID 54898758

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate?
The IUPAC name of ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate (CID 61008491) is ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate.
What is the SMILES notation for ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate?
The canonical SMILES for ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate is CCCN(CC(=O)OCC)C(=O)C#Cc1ccccc1.
What is the InChIKey of ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate?
The InChIKey is IDLVTJKGQVPYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-12-17(13-16(19)20-4-2)15(18)11-10-14-8-6-5-7-9-14/h5-9H,3-4,12-13H2,1-2H3.
What are the key properties of ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate?
ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate has a molecular weight of 273.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate is sourced from PubChem (CID 61008491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).