4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one

C27H29N3O — CID 158518819

IUPAC4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one
SMILESO=C(CCCC1CCCC1)c1cccc(Nc2ccc(/C=C/c3cnccn3)cc2)c1
InChIInChI=1S/C27H29N3O/c31-27(10-3-7-21-5-1-2-6-21)23-8-4-9-25(19-23)30-24-14-11-22(12-15-24)13-16-26-20-28-17-18-29-26/h4,8-9,11-21,30H,1-3,5-7,10H2/b16-13+
InChIKeyZBWBYNHARYGTSI-DTQAZKPQSA-N
MW411.55 g/mol
LogP6.93
Rot. Bonds9

About 4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one

4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one (PubChem CID 158518819) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one.

Molecular Properties

Compound Name4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one
PubChem CID158518819
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one
SMILESO=C(CCCC1CCCC1)c1cccc(Nc2ccc(/C=C/c3cnccn3)cc2)c1
InChIInChI=1S/C27H29N3O/c31-27(10-3-7-21-5-1-2-6-21)23-8-4-9-25(19-23)30-24-14-11-22(12-15-24)13-16-26-20-28-17-18-29-26/h4,8-9,11-21,30H,1-3,5-7,10H2/b16-13+
InChIKeyZBWBYNHARYGTSI-DTQAZKPQSA-N
XLogP6.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one?
The IUPAC name of 4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one (CID 158518819) is 4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one.
What is the SMILES notation for 4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one?
The canonical SMILES for 4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one is O=C(CCCC1CCCC1)c1cccc(Nc2ccc(/C=C/c3cnccn3)cc2)c1.
What is the InChIKey of 4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one?
The InChIKey is ZBWBYNHARYGTSI-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H29N3O/c31-27(10-3-7-21-5-1-2-6-21)23-8-4-9-25(19-23)30-24-14-11-22(12-15-24)13-16-26-20-28-17-18-29-26/h4,8-9,11-21,30H,1-3,5-7,10H2/b16-13+.
What are the key properties of 4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one?
4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one has a molecular weight of 411.55 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-1-[3-[4-[(E)-2-pyrazin-2-ylethenyl]anilino]phenyl]butan-1-one is sourced from PubChem (CID 158518819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).