3-(diethylamino)propyl (E)-3-phenylprop-2-enoate

C16H23NO2 — CID 5368051

IUPAC3-(diethylamino)propyl (E)-3-phenylprop-2-enoate
SMILESCCN(CC)CCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H23NO2/c1-3-17(4-2)13-8-14-19-16(18)12-11-15-9-6-5-7-10-15/h5-7,9-12H,3-4,8,13-14H2,1-2H3/b12-11+
InChIKeyCHLMFHKZCVSJIJ-VAWYXSNFSA-N
MW261.37 g/mol
LogP2.97
Rot. Bonds8

About 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate

3-(diethylamino)propyl (E)-3-phenylprop-2-enoate (PubChem CID 5368051) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-(diethylamino)propyl (E)-3-phenylprop-2-enoate
PubChem CID5368051
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-(diethylamino)propyl (E)-3-phenylprop-2-enoate
SMILESCCN(CC)CCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H23NO2/c1-3-17(4-2)13-8-14-19-16(18)12-11-15-9-6-5-7-10-15/h5-7,9-12H,3-4,8,13-14H2,1-2H3/b12-11+
InChIKeyCHLMFHKZCVSJIJ-VAWYXSNFSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(diethylamino)propyl (E)-3-phenylprop-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

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate (CID 5368051) is 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate is CCN(CC)CCCOC(=O)/C=C/c1ccccc1.
What is the InChIKey of 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate?
The InChIKey is CHLMFHKZCVSJIJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-17(4-2)13-8-14-19-16(18)12-11-15-9-6-5-7-10-15/h5-7,9-12H,3-4,8,13-14H2,1-2H3/b12-11+.
What are the key properties of 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate?
3-(diethylamino)propyl (E)-3-phenylprop-2-enoate has a molecular weight of 261.37 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 5368051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).