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

C23H34N2O3 — CID 3074354

IUPACmethyl 1-(3,4-dimethylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCC(C)=C(C)C)CC1C(=O)OC
InChIInChI=1S/C23H34N2O3/c1-6-22(26)25(19-10-8-7-9-11-19)21-13-15-24(14-12-18(4)17(2)3)16-20(21)23(27)28-5/h7-11,20-21H,6,12-16H2,1-5H3
InChIKeyPNWCAOZHGRRFTH-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.04
Rot. Bonds7

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

methyl 1-(3,4-dimethylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate (PubChem CID 3074354) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is methyl 1-(3,4-dimethylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dimethylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate
PubChem CID3074354
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Namemethyl 1-(3,4-dimethylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCC(C)=C(C)C)CC1C(=O)OC
InChIInChI=1S/C23H34N2O3/c1-6-22(26)25(19-10-8-7-9-11-19)21-13-15-24(14-12-18(4)17(2)3)16-20(21)23(27)28-5/h7-11,20-21H,6,12-16H2,1-5H3
InChIKeyPNWCAOZHGRRFTH-UHFFFAOYSA-N
XLogP4.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.04
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-(3,4-dimethylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(3,4-dimethylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate (CID 3074354) is methyl 1-(3,4-dimethylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dimethylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(3,4-dimethylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate is CCC(=O)N(c1ccccc1)C1CCN(CCC(C)=C(C)C)CC1C(=O)OC.
What is the InChIKey of methyl 1-(3,4-dimethylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate?
The InChIKey is PNWCAOZHGRRFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-6-22(26)25(19-10-8-7-9-11-19)21-13-15-24(14-12-18(4)17(2)3)16-20(21)23(27)28-5/h7-11,20-21H,6,12-16H2,1-5H3.
What are the key properties of methyl 1-(3,4-dimethylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate?
methyl 1-(3,4-dimethylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dimethylpent-3-enyl)-4-(N-propanoylanilino)piperidine-3-carboxylate is sourced from PubChem (CID 3074354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).