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

C16H20N2O3 — CID 115344589

IUPAC2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESNc1cccc(/C=C/C(=O)N2CCC(CC(=O)O)CC2)c1
InChIInChI=1S/C16H20N2O3/c17-14-3-1-2-12(10-14)4-5-15(19)18-8-6-13(7-9-18)11-16(20)21/h1-5,10,13H,6-9,11,17H2,(H,20,21)/b5-4+
InChIKeyVTHXCAMYLLDKRM-SNAWJCMRSA-N
MW288.35 g/mol
LogP2.00
Rot. Bonds4

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

2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 115344589) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
PubChem CID115344589
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESNc1cccc(/C=C/C(=O)N2CCC(CC(=O)O)CC2)c1
InChIInChI=1S/C16H20N2O3/c17-14-3-1-2-12(10-14)4-5-15(19)18-8-6-13(7-9-18)11-16(20)21/h1-5,10,13H,6-9,11,17H2,(H,20,21)/b5-4+
InChIKeyVTHXCAMYLLDKRM-SNAWJCMRSA-N
XLogP2.00
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethylpiperidin-1-yl)prop-2-en-1-one
CID 115343373
3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid
CID 115344834
2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 115343530
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 142689002
2-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 115344455
(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
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one
CID 115343940
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 115344589) is 2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is Nc1cccc(/C=C/C(=O)N2CCC(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is VTHXCAMYLLDKRM-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-14-3-1-2-12(10-14)4-5-15(19)18-8-6-13(7-9-18)11-16(20)21/h1-5,10,13H,6-9,11,17H2,(H,20,21)/b5-4+.
What are the key properties of 2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 288.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 115344589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).