benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate

C31H36N2O3 — CID 23600727

IUPACbenzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESCCc1ccc(CCNC(=O)CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C31H36N2O3/c1-2-25-13-15-26(16-14-25)17-20-32-29(34)23-31(28-11-7-4-8-12-28)18-21-33(22-19-31)30(35)36-24-27-9-5-3-6-10-27/h3-16H,2,17-24H2,1H3,(H,32,34)
InChIKeyAKPJKOASMZIEHZ-UHFFFAOYSA-N
MW484.64 g/mol
LogP5.67
Rot. Bonds9

About benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate

benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 23600727) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID23600727
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Namebenzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESCCc1ccc(CCNC(=O)CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C31H36N2O3/c1-2-25-13-15-26(16-14-25)17-20-32-29(34)23-31(28-11-7-4-8-12-28)18-21-33(22-19-31)30(35)36-24-27-9-5-3-6-10-27/h3-16H,2,17-24H2,1H3,(H,32,34)
InChIKeyAKPJKOASMZIEHZ-UHFFFAOYSA-N
XLogP5.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600714
benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600745
benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen
CID 142821438
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzyl 4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600701
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 87392921
benzyl 4-benzyl-4-(benzylcarbamoyl)piperidine-1-carboxylate
CID 23600667
benzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate
CID 96539823
benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600702
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600706
benzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine
CID 142821287

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (CID 23600727) is benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is CCc1ccc(CCNC(=O)CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is AKPJKOASMZIEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-2-25-13-15-26(16-14-25)17-20-32-29(34)23-31(28-11-7-4-8-12-28)18-21-33(22-19-31)30(35)36-24-27-9-5-3-6-10-27/h3-16H,2,17-24H2,1H3,(H,32,34).
What are the key properties of benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 484.64 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 23600727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).