2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one

C16H19NO2 — CID 135421548

IUPAC2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one
SMILESCC/C(=N\CCc1ccccc1)C1=C(O)CCC1=O
InChIInChI=1S/C16H19NO2/c1-2-13(16-14(18)8-9-15(16)19)17-11-10-12-6-4-3-5-7-12/h3-7,18H,2,8-11H2,1H3/b17-13+
InChIKeyILFWAAARCZHZTP-GHRIWEEISA-N
MW257.33 g/mol
LogP3.26
Rot. Bonds5

About 2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one

2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one (PubChem CID 135421548) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one
PubChem CID135421548
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one
SMILESCC/C(=N\CCc1ccccc1)C1=C(O)CCC1=O
InChIInChI=1S/C16H19NO2/c1-2-13(16-14(18)8-9-15(16)19)17-11-10-12-6-4-3-5-7-12/h3-7,18H,2,8-11H2,1H3/b17-13+
InChIKeyILFWAAARCZHZTP-GHRIWEEISA-N
XLogP3.26
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one (CID 135421548) is 2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one is CC/C(=N\CCc1ccccc1)C1=C(O)CCC1=O.
What is the InChIKey of 2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one?
The InChIKey is ILFWAAARCZHZTP-GHRIWEEISA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-13(16-14(18)8-9-15(16)19)17-11-10-12-6-4-3-5-7-12/h3-7,18H,2,8-11H2,1H3/b17-13+.
What are the key properties of 2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one?
2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one has a molecular weight of 257.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 135421548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).