methyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate

C20H28N2O3 — CID 3074352

IUPACmethyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate
SMILESC=CCCN1CCC(N(C(=O)CC)c2ccccc2)C(C(=O)OC)C1
InChIInChI=1S/C20H28N2O3/c1-4-6-13-21-14-12-18(17(15-21)20(24)25-3)22(19(23)5-2)16-10-8-7-9-11-16/h4,7-11,17-18H,1,5-6,12-15H2,2-3H3
InChIKeyJOQKFXIVXGCWAO-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.87
Rot. Bonds7

About methyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate

methyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate (PubChem CID 3074352) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is methyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate
PubChem CID3074352
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Namemethyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate
SMILESC=CCCN1CCC(N(C(=O)CC)c2ccccc2)C(C(=O)OC)C1
InChIInChI=1S/C20H28N2O3/c1-4-6-13-21-14-12-18(17(15-21)20(24)25-3)22(19(23)5-2)16-10-8-7-9-11-16/h4,7-11,17-18H,1,5-6,12-15H2,2-3H3
InChIKeyJOQKFXIVXGCWAO-UHFFFAOYSA-N
XLogP2.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate?
The IUPAC name of methyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate (CID 3074352) is methyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate is C=CCCN1CCC(N(C(=O)CC)c2ccccc2)C(C(=O)OC)C1.
What is the InChIKey of methyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate?
The InChIKey is JOQKFXIVXGCWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-6-13-21-14-12-18(17(15-21)20(24)25-3)22(19(23)5-2)16-10-8-7-9-11-16/h4,7-11,17-18H,1,5-6,12-15H2,2-3H3.
What are the key properties of methyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate?
methyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-but-3-enyl-4-(N-propanoylanilino)piperidine-3-carboxylate is sourced from PubChem (CID 3074352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).