[4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate

C20H21N3O4 — CID 144703760

IUPAC[4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate
SMILESCC(=O)/C(=C\c1ccc(OC(=O)n2ccnc2)cc1)C(=O)N1CCCCC1
InChIInChI=1S/C20H21N3O4/c1-15(24)18(19(25)22-10-3-2-4-11-22)13-16-5-7-17(8-6-16)27-20(26)23-12-9-21-14-23/h5-9,12-14H,2-4,10-11H2,1H3/b18-13+
InChIKeyUYXRPXOLQUCTPJ-QGOAFFKASA-N
MW367.41 g/mol
LogP2.92
Rot. Bonds4

About [4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate

[4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate (PubChem CID 144703760) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is [4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate
PubChem CID144703760
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name[4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate
SMILESCC(=O)/C(=C\c1ccc(OC(=O)n2ccnc2)cc1)C(=O)N1CCCCC1
InChIInChI=1S/C20H21N3O4/c1-15(24)18(19(25)22-10-3-2-4-11-22)13-16-5-7-17(8-6-16)27-20(26)23-12-9-21-14-23/h5-9,12-14H,2-4,10-11H2,1H3/b18-13+
InChIKeyUYXRPXOLQUCTPJ-QGOAFFKASA-N
XLogP2.92
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate
CID 86268395
(2-oxo-2-pyrrolidin-1-ylethyl) imidazole-1-carboxylate
CID 134348666
2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione
CID 151612755
imidazol-1-yl pyrrolidine-1-carboxylate
CID 175327814
(4-fluorophenyl) piperidine-1-carboxylate
CID 895621
[2-[(Z)-C-imidazol-1-yl-N-piperidin-1-ylcarbonimidoyl]phenyl] acetate
CID 87389245
pyridazin-4-yl piperidine-1-carboxylate
CID 175189691
(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 110298696
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
(6-methoxy-3-pyridinyl) piperidine-1-carboxylate
CID 176955867
N-[(Z)-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylprop-1-en-2-yl]formamide
CID 87634311

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate?
The IUPAC name of [4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate (CID 144703760) is [4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate?
The canonical SMILES for [4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate is CC(=O)/C(=C\c1ccc(OC(=O)n2ccnc2)cc1)C(=O)N1CCCCC1.
What is the InChIKey of [4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate?
The InChIKey is UYXRPXOLQUCTPJ-QGOAFFKASA-N. The full InChI is InChI=1S/C20H21N3O4/c1-15(24)18(19(25)22-10-3-2-4-11-22)13-16-5-7-17(8-6-16)27-20(26)23-12-9-21-14-23/h5-9,12-14H,2-4,10-11H2,1H3/b18-13+.
What are the key properties of [4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate?
[4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate is sourced from PubChem (CID 144703760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).