1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one

C28H36N2O — CID 89031877

IUPAC1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one
SMILESC=C(NCc1ccccc1)C1(c2ccccc2)CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C28H36N2O/c1-23(29-22-25-12-4-2-5-13-25)28(26-14-6-3-7-15-26)18-20-30(21-19-28)27(31)17-16-24-10-8-9-11-24/h2-7,12-15,24,29H,1,8-11,16-22H2
InChIKeySXGMBZVRONKQLX-UHFFFAOYSA-N
MW416.61 g/mol
LogP5.82
Rot. Bonds8

About 1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one

1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one (PubChem CID 89031877) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one
PubChem CID89031877
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one
SMILESC=C(NCc1ccccc1)C1(c2ccccc2)CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C28H36N2O/c1-23(29-22-25-12-4-2-5-13-25)28(26-14-6-3-7-15-26)18-20-30(21-19-28)27(31)17-16-24-10-8-9-11-24/h2-7,12-15,24,29H,1,8-11,16-22H2
InChIKeySXGMBZVRONKQLX-UHFFFAOYSA-N
XLogP5.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one?
The IUPAC name of 1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one (CID 89031877) is 1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one is C=C(NCc1ccccc1)C1(c2ccccc2)CCN(C(=O)CCC2CCCC2)CC1.
What is the InChIKey of 1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one?
The InChIKey is SXGMBZVRONKQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O/c1-23(29-22-25-12-4-2-5-13-25)28(26-14-6-3-7-15-26)18-20-30(21-19-28)27(31)17-16-24-10-8-9-11-24/h2-7,12-15,24,29H,1,8-11,16-22H2.
What are the key properties of 1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one?
1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one has a molecular weight of 416.61 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(benzylamino)ethenyl]-4-phenylpiperidin-1-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 89031877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).