(7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

C34H48N2O5 — CID 163569430

IUPAC(7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCCCOCCCC(=O)CCCOC(=O)C1(N(C(=O)CC)c2ccccc2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C34H48N2O5/c1-3-5-26-40-27-12-18-31(37)19-13-28-41-33(39)34(36(32(38)4-2)30-16-10-7-11-17-30)21-24-35(25-22-34)23-20-29-14-8-6-9-15-29/h6-11,14-17H,3-5,12-13,18-28H2,1-2H3
InChIKeyFXZTXDGQRPEDRA-UHFFFAOYSA-N
MW564.77 g/mol
LogP6.00
Rot. Bonds18

About (7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

(7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 163569430) has the molecular formula C34H48N2O5 and a molecular weight of 564.77 g/mol. Its IUPAC name is (7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Name(7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID163569430
Molecular FormulaC34H48N2O5
Molecular Weight564.77 g/mol
Exact Mass564.36
IUPAC Name(7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCCCOCCCC(=O)CCCOC(=O)C1(N(C(=O)CC)c2ccccc2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C34H48N2O5/c1-3-5-26-40-27-12-18-31(37)19-13-28-41-33(39)34(36(32(38)4-2)30-16-10-7-11-17-30)21-24-35(25-22-34)23-20-29-14-8-6-9-15-29/h6-11,14-17H,3-5,12-13,18-28H2,1-2H3
InChIKeyFXZTXDGQRPEDRA-UHFFFAOYSA-N
XLogP6.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate with MolForge

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Related Compounds

2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 163899623
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
4-(N-ethoxycarbonylanilino)-1-(2-phenylethyl)piperidine-4-carboxylic acid
CID 70610544
methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate
CID 173447461
methyl 1-(2-naphthalen-2-ylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 102014816
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-(2-naphthalen-1-ylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 102014814
methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14873763
(E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 53341552

Frequently Asked Questions

What is the IUPAC name of (7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of (7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 163569430) is (7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for (7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for (7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is CCCCOCCCC(=O)CCCOC(=O)C1(N(C(=O)CC)c2ccccc2)CCN(CCc2ccccc2)CC1.
What is the InChIKey of (7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is FXZTXDGQRPEDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O5/c1-3-5-26-40-27-12-18-31(37)19-13-28-41-33(39)34(36(32(38)4-2)30-16-10-7-11-17-30)21-24-35(25-22-34)23-20-29-14-8-6-9-15-29/h6-11,14-17H,3-5,12-13,18-28H2,1-2H3.
What are the key properties of (7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
(7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 564.77 g/mol, XLogP of 6.00, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 163569430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).