3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide

C17H25FN2O2 — CID 163669266

IUPAC3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCN(C)C(=O)CCC/C=C\C1=CC(C(=O)NCCF)CC=C1
InChIInChI=1S/C17H25FN2O2/c1-20(2)16(21)10-5-3-4-7-14-8-6-9-15(13-14)17(22)19-12-11-18/h4,6-8,13,15H,3,5,9-12H2,1-2H3,(H,19,22)/b7-4-
InChIKeyJBCIIMACQBQKJO-DAXSKMNVSA-N
MW308.40 g/mol
LogP2.39
Rot. Bonds8

About 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide

3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 163669266) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID163669266
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCN(C)C(=O)CCC/C=C\C1=CC(C(=O)NCCF)CC=C1
InChIInChI=1S/C17H25FN2O2/c1-20(2)16(21)10-5-3-4-7-14-8-6-9-15(13-14)17(22)19-12-11-18/h4,6-8,13,15H,3,5,9-12H2,1-2H3,(H,19,22)/b7-4-
InChIKeyJBCIIMACQBQKJO-DAXSKMNVSA-N
XLogP2.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide (CID 163669266) is 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide is CN(C)C(=O)CCC/C=C\C1=CC(C(=O)NCCF)CC=C1.
What is the InChIKey of 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is JBCIIMACQBQKJO-DAXSKMNVSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-20(2)16(21)10-5-3-4-7-14-8-6-9-15(13-14)17(22)19-12-11-18/h4,6-8,13,15H,3,5,9-12H2,1-2H3,(H,19,22)/b7-4-.
What are the key properties of 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide?
3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 308.40 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 163669266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).