2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide

C33H42FN3O — CID 90859331

IUPAC2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide
SMILES[H]/N=C/C1CC(C)C(CC(NC(=O)CC2CCCCC2)c2ccccc2)CC/C=C/C1=N/c1ccc(F)cc1
InChIInChI=1S/C33H42FN3O/c1-24-20-28(23-35)31(36-30-18-16-29(34)17-19-30)15-9-8-14-27(24)22-32(26-12-6-3-7-13-26)37-33(38)21-25-10-4-2-5-11-25/h3,6-7,9,12-13,15-19,23-25,27-28,32,35H,2,4-5,8,10-11,14,20-22H2,1H3,(H,37,38)/b15-9+,35-23+,36-31-
InChIKeyPRZAVGUICSDTOO-DWBMQYKDSA-N
MW515.72 g/mol
LogP8.37
Rot. Bonds8

About 2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide

2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide (PubChem CID 90859331) has the molecular formula C33H42FN3O and a molecular weight of 515.72 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide
PubChem CID90859331
Molecular FormulaC33H42FN3O
Molecular Weight515.72 g/mol
Exact Mass515.33
IUPAC Name2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide
SMILES[H]/N=C/C1CC(C)C(CC(NC(=O)CC2CCCCC2)c2ccccc2)CC/C=C/C1=N/c1ccc(F)cc1
InChIInChI=1S/C33H42FN3O/c1-24-20-28(23-35)31(36-30-18-16-29(34)17-19-30)15-9-8-14-27(24)22-32(26-12-6-3-7-13-26)37-33(38)21-25-10-4-2-5-11-25/h3,6-7,9,12-13,15-19,23-25,27-28,32,35H,2,4-5,8,10-11,14,20-22H2,1H3,(H,37,38)/b15-9+,35-23+,36-31-
InChIKeyPRZAVGUICSDTOO-DWBMQYKDSA-N
XLogP8.37
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.72
LogP ≤ 58.37
H-Bond Donors ≤ 52
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-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide (CID 90859331) is 2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide is [H]/N=C/C1CC(C)C(CC(NC(=O)CC2CCCCC2)c2ccccc2)CC/C=C/C1=N/c1ccc(F)cc1.
What is the InChIKey of 2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide?
The InChIKey is PRZAVGUICSDTOO-DWBMQYKDSA-N. The full InChI is InChI=1S/C33H42FN3O/c1-24-20-28(23-35)31(36-30-18-16-29(34)17-19-30)15-9-8-14-27(24)22-32(26-12-6-3-7-13-26)37-33(38)21-25-10-4-2-5-11-25/h3,6-7,9,12-13,15-19,23-25,27-28,32,35H,2,4-5,8,10-11,14,20-22H2,1H3,(H,37,38)/b15-9+,35-23+,36-31-.
What are the key properties of 2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide?
2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide has a molecular weight of 515.72 g/mol, XLogP of 8.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-[(4E)-6-(4-fluorophenyl)imino-7-methanimidoyl-9-methylcyclonon-4-en-1-yl]-1-phenylethyl]acetamide is sourced from PubChem (CID 90859331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).