2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid

C15H19N3O3 — CID 115343530

IUPAC2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
SMILESNc1cccc(/C=C/C(=O)N2CCN(CC(=O)O)CC2)c1
InChIInChI=1S/C15H19N3O3/c16-13-3-1-2-12(10-13)4-5-14(19)18-8-6-17(7-9-18)11-15(20)21/h1-5,10H,6-9,11,16H2,(H,20,21)/b5-4+
InChIKeyATICWXKMPOLHOS-SNAWJCMRSA-N
MW289.34 g/mol
LogP0.51
Rot. Bonds4

About 2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid

2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid (PubChem CID 115343530) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
PubChem CID115343530
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
SMILESNc1cccc(/C=C/C(=O)N2CCN(CC(=O)O)CC2)c1
InChIInChI=1S/C15H19N3O3/c16-13-3-1-2-12(10-13)4-5-14(19)18-8-6-17(7-9-18)11-15(20)21/h1-5,10H,6-9,11,16H2,(H,20,21)/b5-4+
InChIKeyATICWXKMPOLHOS-SNAWJCMRSA-N
XLogP0.51
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-aminophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 39360436
(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 115342682
2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 115344589
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-3-(3-aminophenyl)-1-(4-ethylpiperidin-1-yl)prop-2-en-1-one
CID 115343373
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437
(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one
CID 115343940
3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid
CID 115344834
(E)-1-(4-ethylpiperazin-1-yl)-3-(3-phenylphenyl)prop-2-en-1-one
CID 75362636
2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 20840061

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid (CID 115343530) is 2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid is Nc1cccc(/C=C/C(=O)N2CCN(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?
The InChIKey is ATICWXKMPOLHOS-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H19N3O3/c16-13-3-1-2-12(10-13)4-5-14(19)18-8-6-17(7-9-18)11-15(20)21/h1-5,10H,6-9,11,16H2,(H,20,21)/b5-4+.
What are the key properties of 2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?
2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid has a molecular weight of 289.34 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 115343530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).