[4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate

C28H38N2O3 — CID 14494458

IUPAC[4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate
SMILESCCCC(=O)OCC1(N(C(=O)CCC)c2ccccc2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H38N2O3/c1-3-11-26(31)30(25-15-9-6-10-16-25)28(23-33-27(32)12-4-2)18-21-29(22-19-28)20-17-24-13-7-5-8-14-24/h5-10,13-16H,3-4,11-12,17-23H2,1-2H3
InChIKeyXCHRGNXLNYSDCG-UHFFFAOYSA-N
MW450.62 g/mol
LogP5.24
Rot. Bonds11

About [4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate

[4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate (PubChem CID 14494458) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is [4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate.

Molecular Properties

Compound Name[4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate
PubChem CID14494458
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name[4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate
SMILESCCCC(=O)OCC1(N(C(=O)CCC)c2ccccc2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H38N2O3/c1-3-11-26(31)30(25-15-9-6-10-16-25)28(23-33-27(32)12-4-2)18-21-29(22-19-28)20-17-24-13-7-5-8-14-24/h5-10,13-16H,3-4,11-12,17-23H2,1-2H3
InChIKeyXCHRGNXLNYSDCG-UHFFFAOYSA-N
XLogP5.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate?
The IUPAC name of [4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate (CID 14494458) is [4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate.
What is the SMILES notation for [4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate?
The canonical SMILES for [4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate is CCCC(=O)OCC1(N(C(=O)CCC)c2ccccc2)CCN(CCc2ccccc2)CC1.
What is the InChIKey of [4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate?
The InChIKey is XCHRGNXLNYSDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-3-11-26(31)30(25-15-9-6-10-16-25)28(23-33-27(32)12-4-2)18-21-29(22-19-28)20-17-24-13-7-5-8-14-24/h5-10,13-16H,3-4,11-12,17-23H2,1-2H3.
What are the key properties of [4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate?
[4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate has a molecular weight of 450.62 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate is sourced from PubChem (CID 14494458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).