N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide

C24H27N5O2 — CID 94837380

IUPACN'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
SMILESCc1ccc(C)c(-n2c(C)cc(/C=N/NC(=O)CC(=O)NCc3cccnc3)c2C)c1
InChIInChI=1S/C24H27N5O2/c1-16-7-8-17(2)22(10-16)29-18(3)11-21(19(29)4)15-27-28-24(31)12-23(30)26-14-20-6-5-9-25-13-20/h5-11,13,15H,12,14H2,1-4H3,(H,26,30)(H,28,31)/b27-15+
InChIKeyBBUHYQOXIGOOCP-JFLMPSFJSA-N
MW417.51 g/mol
LogP3.26
Rot. Bonds7

About N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide

N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide (PubChem CID 94837380) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide.

Molecular Properties

Compound NameN'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
PubChem CID94837380
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
SMILESCc1ccc(C)c(-n2c(C)cc(/C=N/NC(=O)CC(=O)NCc3cccnc3)c2C)c1
InChIInChI=1S/C24H27N5O2/c1-16-7-8-17(2)22(10-16)29-18(3)11-21(19(29)4)15-27-28-24(31)12-23(30)26-14-20-6-5-9-25-13-20/h5-11,13,15H,12,14H2,1-4H3,(H,26,30)(H,28,31)/b27-15+
InChIKeyBBUHYQOXIGOOCP-JFLMPSFJSA-N
XLogP3.26
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 126002051
N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide
CID 94837275
N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 94836711
N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 94836710
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 5414803
N-cyclohexyl-N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
CID 94837314
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126135762
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 45374228
N-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126241373
N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 6048916
2-(2,5-dimethylpyrrol-1-yl)-5-methyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 60612809
N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 4252330

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide?
The IUPAC name of N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide (CID 94837380) is N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide.
What is the SMILES notation for N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide?
The canonical SMILES for N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide is Cc1ccc(C)c(-n2c(C)cc(/C=N/NC(=O)CC(=O)NCc3cccnc3)c2C)c1.
What is the InChIKey of N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide?
The InChIKey is BBUHYQOXIGOOCP-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-16-7-8-17(2)22(10-16)29-18(3)11-21(19(29)4)15-27-28-24(31)12-23(30)26-14-20-6-5-9-25-13-20/h5-11,13,15H,12,14H2,1-4H3,(H,26,30)(H,28,31)/b27-15+.
What are the key properties of N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide?
N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide has a molecular weight of 417.51 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide is sourced from PubChem (CID 94837380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).