[3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate

C20H27NO2 — CID 165360334

IUPAC[3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate
SMILESC#CCC1(OC(=O)CC)CCN(CCc2ccccc2)CC1C
InChIInChI=1S/C20H27NO2/c1-4-12-20(23-19(22)5-2)13-15-21(16-17(20)3)14-11-18-9-7-6-8-10-18/h1,6-10,17H,5,11-16H2,2-3H3
InChIKeyXSZDNTVATBCEKL-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.29
Rot. Bonds6

About [3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate

[3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate (PubChem CID 165360334) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is [3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate.

Molecular Properties

Compound Name[3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate
PubChem CID165360334
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name[3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate
SMILESC#CCC1(OC(=O)CC)CCN(CCc2ccccc2)CC1C
InChIInChI=1S/C20H27NO2/c1-4-12-20(23-19(22)5-2)13-15-21(16-17(20)3)14-11-18-9-7-6-8-10-18/h1,6-10,17H,5,11-16H2,2-3H3
InChIKeyXSZDNTVATBCEKL-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate
CID 165343620
3-methyl-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid
CID 70611057
1-[4-hydroxy-1-(2-phenylethyl)piperidin-4-yl]propyl propanoate
CID 174713677
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
4-ethoxy-4-(furan-2-yl)-3-methyl-1-(2-phenylethyl)piperidine
CID 3024404
4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide
CID 70588688
N-[(3S,4R)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 167098946
[(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate
CID 99943263
ethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate
CID 73332916
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
1-(2-phenylethyl)-N-prop-2-ynylpyrrolidin-3-amine
CID 61211753
(3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol
CID 155912185

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate?
The IUPAC name of [3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate (CID 165360334) is [3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate.
What is the SMILES notation for [3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate?
The canonical SMILES for [3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate is C#CCC1(OC(=O)CC)CCN(CCc2ccccc2)CC1C.
What is the InChIKey of [3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate?
The InChIKey is XSZDNTVATBCEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-12-20(23-19(22)5-2)13-15-21(16-17(20)3)14-11-18-9-7-6-8-10-18/h1,6-10,17H,5,11-16H2,2-3H3.
What are the key properties of [3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate?
[3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate has a molecular weight of 313.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate is sourced from PubChem (CID 165360334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).