methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate

C24H34N2O3 — CID 3074351

IUPACmethyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCC2=CCCCC2)CC1C(=O)OC
InChIInChI=1S/C24H34N2O3/c1-3-23(27)26(20-12-8-5-9-13-20)22-15-17-25(18-21(22)24(28)29-2)16-14-19-10-6-4-7-11-19/h5,8-10,12-13,21-22H,3-4,6-7,11,14-18H2,1-2H3
InChIKeyBGQYYMLKBCTSJW-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.18
Rot. Bonds7

About methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate

methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate (PubChem CID 3074351) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
PubChem CID3074351
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCC2=CCCCC2)CC1C(=O)OC
InChIInChI=1S/C24H34N2O3/c1-3-23(27)26(20-12-8-5-9-13-20)22-15-17-25(18-21(22)24(28)29-2)16-14-19-10-6-4-7-11-19/h5,8-10,12-13,21-22H,3-4,6-7,11,14-18H2,1-2H3
InChIKeyBGQYYMLKBCTSJW-UHFFFAOYSA-N
XLogP4.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.18
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-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate (CID 3074351) is methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate is CCC(=O)N(c1ccccc1)C1CCN(CCC2=CCCCC2)CC1C(=O)OC.
What is the InChIKey of methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate?
The InChIKey is BGQYYMLKBCTSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-3-23(27)26(20-12-8-5-9-13-20)22-15-17-25(18-21(22)24(28)29-2)16-14-19-10-6-4-7-11-19/h5,8-10,12-13,21-22H,3-4,6-7,11,14-18H2,1-2H3.
What are the key properties of methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate?
methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate is sourced from PubChem (CID 3074351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).