4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one

C31H44N2O — CID 89031879

IUPAC4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one
SMILESC=C(NCc1ccccc1CC)C1(c2ccccc2)CCN(C(=O)CCC(CC)CCC)CC1
InChIInChI=1S/C31H44N2O/c1-5-13-26(6-2)18-19-30(34)33-22-20-31(21-23-33,29-16-9-8-10-17-29)25(4)32-24-28-15-12-11-14-27(28)7-3/h8-12,14-17,26,32H,4-7,13,18-24H2,1-3H3
InChIKeyHLCSHZQHKSXKQX-UHFFFAOYSA-N
MW460.71 g/mol
LogP7.02
Rot. Bonds12

About 4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one

4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one (PubChem CID 89031879) has the molecular formula C31H44N2O and a molecular weight of 460.71 g/mol. Its IUPAC name is 4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one.

Molecular Properties

Compound Name4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one
PubChem CID89031879
Molecular FormulaC31H44N2O
Molecular Weight460.71 g/mol
Exact Mass460.35
IUPAC Name4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one
SMILESC=C(NCc1ccccc1CC)C1(c2ccccc2)CCN(C(=O)CCC(CC)CCC)CC1
InChIInChI=1S/C31H44N2O/c1-5-13-26(6-2)18-19-30(34)33-22-20-31(21-23-33,29-16-9-8-10-17-29)25(4)32-24-28-15-12-11-14-27(28)7-3/h8-12,14-17,26,32H,4-7,13,18-24H2,1-3H3
InChIKeyHLCSHZQHKSXKQX-UHFFFAOYSA-N
XLogP7.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one?
The IUPAC name of 4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one (CID 89031879) is 4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one.
What is the SMILES notation for 4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one?
The canonical SMILES for 4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one is C=C(NCc1ccccc1CC)C1(c2ccccc2)CCN(C(=O)CCC(CC)CCC)CC1.
What is the InChIKey of 4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one?
The InChIKey is HLCSHZQHKSXKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O/c1-5-13-26(6-2)18-19-30(34)33-22-20-31(21-23-33,29-16-9-8-10-17-29)25(4)32-24-28-15-12-11-14-27(28)7-3/h8-12,14-17,26,32H,4-7,13,18-24H2,1-3H3.
What are the key properties of 4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one?
4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one has a molecular weight of 460.71 g/mol, XLogP of 7.02, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[4-[1-[(2-ethylphenyl)methylamino]ethenyl]-4-phenylpiperidin-1-yl]heptan-1-one is sourced from PubChem (CID 89031879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).