1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid

C20H25N3O2 — CID 70432962

IUPAC1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
SMILESCn1cncc1/C(=C/CCN1CCCC(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C20H25N3O2/c1-22-15-21-13-19(22)18(16-7-3-2-4-8-16)10-6-12-23-11-5-9-17(14-23)20(24)25/h2-4,7-8,10,13,15,17H,5-6,9,11-12,14H2,1H3,(H,24,25)/b18-10+
InChIKeyZNIJYRZWXMNMRI-VCHYOVAHSA-N
MW339.44 g/mol
LogP3.04
Rot. Bonds6

About 1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid

1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid (PubChem CID 70432962) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
PubChem CID70432962
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
SMILESCn1cncc1/C(=C/CCN1CCCC(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C20H25N3O2/c1-22-15-21-13-19(22)18(16-7-3-2-4-8-16)10-6-12-23-11-5-9-17(14-23)20(24)25/h2-4,7-8,10,13,15,17H,5-6,9,11-12,14H2,1H3,(H,24,25)/b18-10+
InChIKeyZNIJYRZWXMNMRI-VCHYOVAHSA-N
XLogP3.04
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 54441255
(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
(3R)-1-[(Z)-4-(2,6-dimethylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53326406
1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 171377159
(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53323981
1-[4-(2-methoxyphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 71337839
1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70482277
(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53321326
1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70359988
1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54282670
1-[(Z)-4-(2-methylphenyl)-4-(2-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 67702143
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid (CID 70432962) is 1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid is Cn1cncc1/C(=C/CCN1CCCC(C(=O)O)C1)c1ccccc1.
What is the InChIKey of 1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is ZNIJYRZWXMNMRI-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-22-15-21-13-19(22)18(16-7-3-2-4-8-16)10-6-12-23-11-5-9-17(14-23)20(24)25/h2-4,7-8,10,13,15,17H,5-6,9,11-12,14H2,1H3,(H,24,25)/b18-10+.
What are the key properties of 1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70432962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).