3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid

C16H20N2O3 — CID 76906517

IUPAC3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid
SMILESCCN1CCN(C(=O)c2cccc(C=CC(=O)O)c2)CC1
InChIInChI=1S/C16H20N2O3/c1-2-17-8-10-18(11-9-17)16(21)14-5-3-4-13(12-14)6-7-15(19)20/h3-7,12H,2,8-11H2,1H3,(H,19,20)
InChIKeyXKFRFVYBWXRMEM-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.56
Rot. Bonds4

About 3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid

3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid (PubChem CID 76906517) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid
PubChem CID76906517
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid
SMILESCCN1CCN(C(=O)c2cccc(C=CC(=O)O)c2)CC1
InChIInChI=1S/C16H20N2O3/c1-2-17-8-10-18(11-9-17)16(21)14-5-3-4-13(12-14)6-7-15(19)20/h3-7,12H,2,8-11H2,1H3,(H,19,20)
InChIKeyXKFRFVYBWXRMEM-UHFFFAOYSA-N
XLogP1.56
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.56
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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Related Compounds

3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76906794
ethane;(4-ethylpiperazin-1-yl)-(3-methylphenyl)methanone
CID 143519775
(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 109375240
3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79684571
3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76979165
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648
3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77016560
(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 115966680
(E)-1-(4-ethylpiperazin-1-yl)-3-(3-phenylphenyl)prop-2-en-1-one
CID 75362636
(E)-3-(3-aminophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 39360436
[3-(4-ethylpiperazine-1-carbonyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 109052272
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid (CID 76906517) is 3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid is CCN1CCN(C(=O)c2cccc(C=CC(=O)O)c2)CC1.
What is the InChIKey of 3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid?
The InChIKey is XKFRFVYBWXRMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-17-8-10-18(11-9-17)16(21)14-5-3-4-13(12-14)6-7-15(19)20/h3-7,12H,2,8-11H2,1H3,(H,19,20).
What are the key properties of 3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid?
3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).