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

C22H32N2O3 — CID 3074353

IUPACmethyl 1-(4-methylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCC=C(C)C)CC1C(=O)OC
InChIInChI=1S/C22H32N2O3/c1-5-21(25)24(18-11-7-6-8-12-18)20-13-15-23(14-9-10-17(2)3)16-19(20)22(26)27-4/h6-8,10-12,19-20H,5,9,13-16H2,1-4H3
InChIKeyXOHLMCMFSJPISL-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.65
Rot. Bonds7

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

methyl 1-(4-methylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate (PubChem CID 3074353) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is methyl 1-(4-methylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate
PubChem CID3074353
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Namemethyl 1-(4-methylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCC=C(C)C)CC1C(=O)OC
InChIInChI=1S/C22H32N2O3/c1-5-21(25)24(18-11-7-6-8-12-18)20-13-15-23(14-9-10-17(2)3)16-19(20)22(26)27-4/h6-8,10-12,19-20H,5,9,13-16H2,1-4H3
InChIKeyXOHLMCMFSJPISL-UHFFFAOYSA-N
XLogP3.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.65
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-(4-methylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(4-methylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate (CID 3074353) is methyl 1-(4-methylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-methylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate is CCC(=O)N(c1ccccc1)C1CCN(CCC=C(C)C)CC1C(=O)OC.
What is the InChIKey of methyl 1-(4-methylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate?
The InChIKey is XOHLMCMFSJPISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-5-21(25)24(18-11-7-6-8-12-18)20-13-15-23(14-9-10-17(2)3)16-19(20)22(26)27-4/h6-8,10-12,19-20H,5,9,13-16H2,1-4H3.
What are the key properties of methyl 1-(4-methylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate?
methyl 1-(4-methylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate is sourced from PubChem (CID 3074353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).