ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate

C27H31NO2 — CID 10024006

IUPACethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C27H31NO2/c1-2-30-26(29)27(15-14-22-8-4-3-5-9-22)16-18-28(19-17-27)21-23-12-13-24-10-6-7-11-25(24)20-23/h3-13,20H,2,14-19,21H2,1H3
InChIKeyITSXCXKKUATBPE-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.62
Rot. Bonds7

About ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate

ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate (PubChem CID 10024006) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
PubChem CID10024006
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Nameethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C27H31NO2/c1-2-30-26(29)27(15-14-22-8-4-3-5-9-22)16-18-28(19-17-27)21-23-12-13-24-10-6-7-11-25(24)20-23/h3-13,20H,2,14-19,21H2,1H3
InChIKeyITSXCXKKUATBPE-UHFFFAOYSA-N
XLogP5.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23724015
ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 42286901
ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
CID 26333828
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 70701251
ethyl 1-[(3-acetylphenyl)methyl]-4-benzylpiperidine-4-carboxylate
CID 26411542
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl 2-(1-benzyl-4-naphthalen-2-ylpiperidin-4-yl)acetate
CID 22613816
ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 70701245
ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate
CID 42593773
1-[(6-fluorooxynaphthalen-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 146646538
ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 25454150

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate (CID 10024006) is ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate is CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc3ccccc3c2)CC1.
What is the InChIKey of ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate?
The InChIKey is ITSXCXKKUATBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2/c1-2-30-26(29)27(15-14-22-8-4-3-5-9-22)16-18-28(19-17-27)21-23-12-13-24-10-6-7-11-25(24)20-23/h3-13,20H,2,14-19,21H2,1H3.
What are the key properties of ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate?
ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate has a molecular weight of 401.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 10024006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).