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

C15H17NO3 — CID 55005905

IUPACmethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate
SMILESCCCN(CC(=O)OC)C(=O)C#Cc1ccccc1
InChIInChI=1S/C15H17NO3/c1-3-11-16(12-15(18)19-2)14(17)10-9-13-7-5-4-6-8-13/h4-8H,3,11-12H2,1-2H3
InChIKeyDYPXVLCEWADCRC-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.45
Rot. Bonds4

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

methyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate (PubChem CID 55005905) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate
PubChem CID55005905
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate
SMILESCCCN(CC(=O)OC)C(=O)C#Cc1ccccc1
InChIInChI=1S/C15H17NO3/c1-3-11-16(12-15(18)19-2)14(17)10-9-13-7-5-4-6-8-13/h4-8H,3,11-12H2,1-2H3
InChIKeyDYPXVLCEWADCRC-UHFFFAOYSA-N
XLogP1.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.45
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-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate
CID 62952801
ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate
CID 61008491
2-[2-(dimethylamino)ethyl-(3-phenylprop-2-ynoyl)amino]acetic acid
CID 107423505
N-ethyl-N-(2-hydroxyethyl)-3-phenylprop-2-ynamide
CID 60957047
methyl 2-[[(2S)-2-amino-2-phenylacetyl]-propylamino]acetate
CID 93371927
3-phenyl-N-(piperidin-3-ylmethyl)-N-propylprop-2-ynamide
CID 106628072
methyl 2-[(4-cyanobenzoyl)-propylamino]acetate
CID 60766494
methyl 2-[[2-(2-fluorophenyl)acetyl]-propylamino]acetate
CID 55005808
methyl 2-(3-phenylprop-2-ynoylamino)acetate
CID 17144567
methyl 2-[propyl(pyridine-3-carbonyl)amino]acetate
CID 55005855
methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
ethyl 2-[3-phenylprop-2-ynoyl(propan-2-yl)amino]acetate
CID 61021309

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate?
The IUPAC name of methyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate (CID 55005905) is methyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate.
What is the SMILES notation for methyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate?
The canonical SMILES for methyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate is CCCN(CC(=O)OC)C(=O)C#Cc1ccccc1.
What is the InChIKey of methyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate?
The InChIKey is DYPXVLCEWADCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-11-16(12-15(18)19-2)14(17)10-9-13-7-5-4-6-8-13/h4-8H,3,11-12H2,1-2H3.
What are the key properties of methyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate?
methyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate has a molecular weight of 259.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate is sourced from PubChem (CID 55005905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).