2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide

C22H21ClFN5O2 — CID 68697724

IUPAC2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
SMILESCNN=C1C=CC(NC(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)=C(F)C1
InChIInChI=1S/C22H21ClFN5O2/c1-25-29-17-11-12-19(18(24)13-17)27-21(30)20(14-5-3-2-4-6-14)28-22(31)26-16-9-7-15(23)8-10-16/h2-12,20,25H,13H2,1H3,(H,27,30)(H2,26,28,31)
InChIKeyUUMKDHAYJPOEBV-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.04
Rot. Bonds6

About 2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide

2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide (PubChem CID 68697724) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
PubChem CID68697724
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
SMILESCNN=C1C=CC(NC(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)=C(F)C1
InChIInChI=1S/C22H21ClFN5O2/c1-25-29-17-11-12-19(18(24)13-17)27-21(30)20(14-5-3-2-4-6-14)28-22(31)26-16-9-7-15(23)8-10-16/h2-12,20,25H,13H2,1H3,(H,27,30)(H2,26,28,31)
InChIKeyUUMKDHAYJPOEBV-UHFFFAOYSA-N
XLogP4.04
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
CID 68696137
2-[(4-chlorophenyl)carbamoylamino]-N-[6-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
CID 68697720
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2,2-dimethylhydrazinyl)phenyl]-2-phenylacetamide
CID 90820759
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 85123301
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 21088813
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 12992876
(2R)-N-[4-(2-amino-4,5-dihydroimidazol-1-yl)phenyl]-2-[(4-chlorophenyl)carbamoylamino]-2-phenylacetamide
CID 11754112
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride
CID 131738098
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 11754720
(2S)-2-[(4-fluorophenyl)carbamoylamino]-N-hydroxy-2-phenylacetamide
CID 71455830
N-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]benzamide
CID 15658553
1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
CID 54084890

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide (CID 68697724) is 2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide is CNN=C1C=CC(NC(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)=C(F)C1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide?
The InChIKey is UUMKDHAYJPOEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-25-29-17-11-12-19(18(24)13-17)27-21(30)20(14-5-3-2-4-6-14)28-22(31)26-16-9-7-15(23)8-10-16/h2-12,20,25H,13H2,1H3,(H,27,30)(H2,26,28,31).
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide?
2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide has a molecular weight of 441.89 g/mol, XLogP of 4.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide is sourced from PubChem (CID 68697724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).