N-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide

C22H26Cl2N4O2 — CID 6161144

IUPACN-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
SMILESCc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H26Cl2N4O2/c1-14-10-16(15(2)28(14)18-8-9-19(23)20(24)11-18)13-25-27-22(30)12-21(29)26-17-6-4-3-5-7-17/h8-11,13,17H,3-7,12H2,1-2H3,(H,26,29)(H,27,30)/b25-13-
InChIKeyABFWCJHIHKBIMJ-MXAYSNPKSA-N
MW449.38 g/mol
LogP4.69
Rot. Bonds6

About N-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide

N-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide (PubChem CID 6161144) has the molecular formula C22H26Cl2N4O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is N-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide.

Molecular Properties

Compound NameN-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
PubChem CID6161144
Molecular FormulaC22H26Cl2N4O2
Molecular Weight449.38 g/mol
Exact Mass448.14
IUPAC NameN-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
SMILESCc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H26Cl2N4O2/c1-14-10-16(15(2)28(14)18-8-9-19(23)20(24)11-18)13-25-27-22(30)12-21(29)26-17-6-4-3-5-7-17/h8-11,13,17H,3-7,12H2,1-2H3,(H,26,29)(H,27,30)/b25-13-
InChIKeyABFWCJHIHKBIMJ-MXAYSNPKSA-N
XLogP4.69
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide?
The IUPAC name of N-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide (CID 6161144) is N-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide.
What is the SMILES notation for N-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide?
The canonical SMILES for N-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide is Cc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide?
The InChIKey is ABFWCJHIHKBIMJ-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H26Cl2N4O2/c1-14-10-16(15(2)28(14)18-8-9-19(23)20(24)11-18)13-25-27-22(30)12-21(29)26-17-6-4-3-5-7-17/h8-11,13,17H,3-7,12H2,1-2H3,(H,26,29)(H,27,30)/b25-13-.
What are the key properties of N-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide?
N-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide has a molecular weight of 449.38 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide is sourced from PubChem (CID 6161144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).