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

C22H22ClN5O2 — CID 68696137

IUPAC2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
SMILESCNN=C1C=CC(NC(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)=CC1
InChIInChI=1S/C22H22ClN5O2/c1-24-28-19-13-11-17(12-14-19)25-21(29)20(15-5-3-2-4-6-15)27-22(30)26-18-9-7-16(23)8-10-18/h2-13,20,24H,14H2,1H3,(H,25,29)(H2,26,27,30)
InChIKeyPQTMGBFSIPVUGM-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.74
Rot. Bonds6

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

2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide (PubChem CID 68696137) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
PubChem CID68696137
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
SMILESCNN=C1C=CC(NC(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)=CC1
InChIInChI=1S/C22H22ClN5O2/c1-24-28-19-13-11-17(12-14-19)25-21(29)20(15-5-3-2-4-6-15)27-22(30)26-18-9-7-16(23)8-10-18/h2-13,20,24H,14H2,1H3,(H,25,29)(H2,26,27,30)
InChIKeyPQTMGBFSIPVUGM-UHFFFAOYSA-N
XLogP3.74
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.74
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-[6-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
CID 68697720
2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
CID 68697724
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-[4-(2-iminopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 11754720
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride
CID 131738098
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 12992876
2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide
CID 86606467
(2R)-N-[4-(2-amino-4,5-dihydroimidazol-1-yl)phenyl]-2-[(4-chlorophenyl)carbamoylamino]-2-phenylacetamide
CID 11754112
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-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide (CID 68696137) is 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide is CNN=C1C=CC(NC(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)=CC1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide?
The InChIKey is PQTMGBFSIPVUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-24-28-19-13-11-17(12-14-19)25-21(29)20(15-5-3-2-4-6-15)27-22(30)26-18-9-7-16(23)8-10-18/h2-13,20,24H,14H2,1H3,(H,25,29)(H2,26,27,30).
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide?
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide has a molecular weight of 423.90 g/mol, XLogP of 3.74, 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-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide is sourced from PubChem (CID 68696137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).