methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

C24H30N2O3 — CID 165365203

IUPACmethyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CC[13c]2[13cH][13cH][13cH][13cH][13cH]2)CC1
InChIInChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3/i4+1,6+1,7+1,10+1,11+1,20+1
InChIKeyYDSDEBIZUNNPOB-ZFECAAFISA-N
MW400.47 g/mol
LogP3.68
Rot. Bonds7

About methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 165365203) has the molecular formula C24H30N2O3 and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID165365203
Molecular FormulaC24H30N2O3
Molecular Weight400.47 g/mol
Exact Mass400.25
IUPAC Namemethyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CC[13c]2[13cH][13cH][13cH][13cH][13cH]2)CC1
InChIInChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3/i4+1,6+1,7+1,10+1,11+1,20+1
InChIKeyYDSDEBIZUNNPOB-ZFECAAFISA-N
XLogP3.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate with MolForge

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Related Compounds

sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 173002379
methyl 1-(2-naphthalen-2-ylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 102014816
2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 163899623
bis(methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate);hydrochloride
CID 68755108
methyl 1-(2-naphthalen-1-ylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 102014814
2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 67588642
methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid
CID 53341592
methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14873763
(7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 163569430
ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 69021348
(E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 53341552
4-(N-ethoxycarbonylanilino)-1-(2-phenylethyl)piperidine-4-carboxylic acid
CID 70610544

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 165365203) is methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CC[13c]2[13cH][13cH][13cH][13cH][13cH]2)CC1.
What is the InChIKey of methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is YDSDEBIZUNNPOB-ZFECAAFISA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3/i4+1,6+1,7+1,10+1,11+1,20+1.
What are the key properties of methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 400.47 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 165365203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).