2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate

C15H19NO3 — CID 127039383

IUPAC2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate
SMILESCCC(COC(C)=O)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H19NO3/c1-3-14(11-19-12(2)17)16-15(18)10-9-13-7-5-4-6-8-13/h4-10,14H,3,11H2,1-2H3,(H,16,18)/b10-9+
InChIKeyOYFUZFMCDYVKNV-MDZDMXLPSA-N
MW261.32 g/mol
LogP2.16
Rot. Bonds6

About 2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate

2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate (PubChem CID 127039383) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate.

Molecular Properties

Compound Name2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate
PubChem CID127039383
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate
SMILESCCC(COC(C)=O)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H19NO3/c1-3-14(11-19-12(2)17)16-15(18)10-9-13-7-5-4-6-8-13/h4-10,14H,3,11H2,1-2H3,(H,16,18)/b10-9+
InChIKeyOYFUZFMCDYVKNV-MDZDMXLPSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate?
The IUPAC name of 2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate (CID 127039383) is 2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate.
What is the SMILES notation for 2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate?
The canonical SMILES for 2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate is CCC(COC(C)=O)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate?
The InChIKey is OYFUZFMCDYVKNV-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-14(11-19-12(2)17)16-15(18)10-9-13-7-5-4-6-8-13/h4-10,14H,3,11H2,1-2H3,(H,16,18)/b10-9+.
What are the key properties of 2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate?
2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate has a molecular weight of 261.32 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-phenylprop-2-enoyl]amino]butyl acetate is sourced from PubChem (CID 127039383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).