N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide

C22H27ClN4O2 — CID 5439784

IUPACN'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide
SMILESCc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O2/c1-15-12-17(16(2)27(15)20-10-8-18(23)9-11-20)14-24-26-22(29)13-21(28)25-19-6-4-3-5-7-19/h8-12,14,19H,3-7,13H2,1-2H3,(H,25,28)(H,26,29)/b24-14-
InChIKeyUSOSDEGBKLUUKI-OYKKKHCWSA-N
MW414.94 g/mol
LogP4.04
Rot. Bonds6

About N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide

N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide (PubChem CID 5439784) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide
PubChem CID5439784
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC NameN'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide
SMILESCc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O2/c1-15-12-17(16(2)27(15)20-10-8-18(23)9-11-20)14-24-26-22(29)13-21(28)25-19-6-4-3-5-7-19/h8-12,14,19H,3-7,13H2,1-2H3,(H,25,28)(H,26,29)/b24-14-
InChIKeyUSOSDEGBKLUUKI-OYKKKHCWSA-N
XLogP4.04
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-{[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene}hydrazino)-N-isopropyl-3-oxopropanamide
CID 5567106
N-Cyclohexyl-2-[1-(2,6-dimethyl-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene-hydrazinocarbonyl]-acetamide
CID 5884345
N-Cyclohexyl-2-[1-(2,3-dichloro-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene-hydrazinocarbonyl]-acetamide
CID 6141440
N-Cyclohexyl-2-[1-(3,4-dichloro-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene-hydrazinocarbonyl]-acetamide
CID 6161144
N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
CID 9555051
2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide
CID 90666836
Preparation of (S)-N-1-(4-chlorophenyl)ethyl-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3(4H)yl)acetamide
CID 169098820
Preparation of (S)-N-1-(4-chlorophenyl)ethyl-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3(4H)yl)acetamide
CID 169098837
2-[1-(4-Chlorophenyl)-1H-pyrrol-2-YL]-N-[1-(pyridin-3-YL)ethyl]acetamide
CID 53147929
N-(3-chlorophenyl)-N'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
CID 6871545
2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide
CID 38056956
2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 878172

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide?
The IUPAC name of N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide (CID 5439784) is N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide.
What is the SMILES notation for N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide?
The canonical SMILES for N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide is Cc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide?
The InChIKey is USOSDEGBKLUUKI-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-15-12-17(16(2)27(15)20-10-8-18(23)9-11-20)14-24-26-22(29)13-21(28)25-19-6-4-3-5-7-19/h8-12,14,19H,3-7,13H2,1-2H3,(H,25,28)(H,26,29)/b24-14-.
What are the key properties of N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide?
N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide has a molecular weight of 414.94 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexylpropanediamide is sourced from PubChem (CID 5439784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).