5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one

C18H18N2O — CID 2884499

IUPAC5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2ccncc2)CC(c2ccccc2)C1
InChIInChI=1S/C18H18N2O/c21-18-11-16(15-4-2-1-3-5-15)10-17(12-18)20-13-14-6-8-19-9-7-14/h1-9,12,16,20H,10-11,13H2
InChIKeyAPOFXXJQEADDCI-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.20
Rot. Bonds4

About 5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one

5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one (PubChem CID 2884499) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one
PubChem CID2884499
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2ccncc2)CC(c2ccccc2)C1
InChIInChI=1S/C18H18N2O/c21-18-11-16(15-4-2-1-3-5-15)10-17(12-18)20-13-14-6-8-19-9-7-14/h1-9,12,16,20H,10-11,13H2
InChIKeyAPOFXXJQEADDCI-UHFFFAOYSA-N
XLogP3.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one?
The IUPAC name of 5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one (CID 2884499) is 5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one?
The canonical SMILES for 5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one is O=C1C=C(NCc2ccncc2)CC(c2ccccc2)C1.
What is the InChIKey of 5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one?
The InChIKey is APOFXXJQEADDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c21-18-11-16(15-4-2-1-3-5-15)10-17(12-18)20-13-14-6-8-19-9-7-14/h1-9,12,16,20H,10-11,13H2.
What are the key properties of 5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one?
5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one has a molecular weight of 278.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 2884499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).