2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

C27H34N2O4 — CID 163899623

IUPAC2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)COC(=O)C1(N(C(=O)CC)c2ccccc2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C27H34N2O4/c1-3-24(30)21-33-26(32)27(29(25(31)4-2)23-13-9-6-10-14-23)16-19-28(20-17-27)18-15-22-11-7-5-8-12-22/h5-14H,3-4,15-21H2,1-2H3
InChIKeyQIRGUYREJHVXNC-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.03
Rot. Bonds10

About 2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 163899623) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Name2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID163899623
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)COC(=O)C1(N(C(=O)CC)c2ccccc2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C27H34N2O4/c1-3-24(30)21-33-26(32)27(29(25(31)4-2)23-13-9-6-10-14-23)16-19-28(20-17-27)18-15-22-11-7-5-8-12-22/h5-14H,3-4,15-21H2,1-2H3
InChIKeyQIRGUYREJHVXNC-UHFFFAOYSA-N
XLogP4.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 165365203
sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 173002379
(7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 163569430
4-(N-ethoxycarbonylanilino)-1-(2-phenylethyl)piperidine-4-carboxylic acid
CID 70610544
methyl 1-(2-naphthalen-2-ylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 102014816
methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate
CID 173447461
methyl 1-(2-naphthalen-1-ylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 102014814
2-methylpropane;N-[4-(oxomethyl)-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide;yttrium
CID 153116157
bis(methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate);hydrochloride
CID 68755108
2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 67588642
methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14873763
3-methyl-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid
CID 70611057

Frequently Asked Questions

What is the IUPAC name of 2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of 2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 163899623) is 2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for 2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for 2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)COC(=O)C1(N(C(=O)CC)c2ccccc2)CCN(CCc2ccccc2)CC1.
What is the InChIKey of 2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is QIRGUYREJHVXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-3-24(30)21-33-26(32)27(29(25(31)4-2)23-13-9-6-10-14-23)16-19-28(20-17-27)18-15-22-11-7-5-8-12-22/h5-14H,3-4,15-21H2,1-2H3.
What are the key properties of 2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 163899623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).