3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid

C18H25NO2 — CID 69218252

IUPAC3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid
SMILESC=C(C(=O)O)C(C=Cc1ccccc1)CCN(CC)CC
InChIInChI=1S/C18H25NO2/c1-4-19(5-2)14-13-17(15(3)18(20)21)12-11-16-9-7-6-8-10-16/h6-12,17H,3-5,13-14H2,1-2H3,(H,20,21)
InChIKeyXXZQMSXEGZAPQK-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.69
Rot. Bonds9

About 3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid

3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid (PubChem CID 69218252) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid
PubChem CID69218252
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid
SMILESC=C(C(=O)O)C(C=Cc1ccccc1)CCN(CC)CC
InChIInChI=1S/C18H25NO2/c1-4-19(5-2)14-13-17(15(3)18(20)21)12-11-16-9-7-6-8-10-16/h6-12,17H,3-5,13-14H2,1-2H3,(H,20,21)
InChIKeyXXZQMSXEGZAPQK-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid?
The IUPAC name of 3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid (CID 69218252) is 3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid?
The canonical SMILES for 3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid is C=C(C(=O)O)C(C=Cc1ccccc1)CCN(CC)CC.
What is the InChIKey of 3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid?
The InChIKey is XXZQMSXEGZAPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-4-19(5-2)14-13-17(15(3)18(20)21)12-11-16-9-7-6-8-10-16/h6-12,17H,3-5,13-14H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid?
3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid has a molecular weight of 287.40 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid is sourced from PubChem (CID 69218252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).