2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one

C20H27NO2 — CID 135457771

IUPAC2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCC/C(=N\C(C)CC)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C20H27NO2/c1-4-9-17(21-14(3)5-2)20-18(22)12-16(13-19(20)23)15-10-7-6-8-11-15/h6-8,10-11,14,16,22H,4-5,9,12-13H2,1-3H3/b21-17+
InChIKeyAPLYQFNHZBZDJY-HEHNFIMWSA-N
MW313.44 g/mol
LogP4.98
Rot. Bonds6

About 2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135457771) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135457771
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCC/C(=N\C(C)CC)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C20H27NO2/c1-4-9-17(21-14(3)5-2)20-18(22)12-16(13-19(20)23)15-10-7-6-8-11-15/h6-8,10-11,14,16,22H,4-5,9,12-13H2,1-3H3/b21-17+
InChIKeyAPLYQFNHZBZDJY-HEHNFIMWSA-N
XLogP4.98
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135457771) is 2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is CCC/C(=N\C(C)CC)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is APLYQFNHZBZDJY-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-9-17(21-14(3)5-2)20-18(22)12-16(13-19(20)23)15-10-7-6-8-11-15/h6-8,10-11,14,16,22H,4-5,9,12-13H2,1-3H3/b21-17+.
What are the key properties of 2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 313.44 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135457771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).