N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide

C23H25N5O2 — CID 94836711

IUPACN'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
SMILESCc1cccc(C)c1-n1c(C)cc(/C=N\NC(=O)C(=O)NCc2cccnc2)c1C
InChIInChI=1S/C23H25N5O2/c1-15-7-5-8-16(2)21(15)28-17(3)11-20(18(28)4)14-26-27-23(30)22(29)25-13-19-9-6-10-24-12-19/h5-12,14H,13H2,1-4H3,(H,25,29)(H,27,30)/b26-14-
InChIKeyMLDXBHKDNOAMER-WGARJPEWSA-N
MW403.49 g/mol
LogP2.87
Rot. Bonds5

About N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide

N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide (PubChem CID 94836711) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
PubChem CID94836711
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC NameN'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
SMILESCc1cccc(C)c1-n1c(C)cc(/C=N\NC(=O)C(=O)NCc2cccnc2)c1C
InChIInChI=1S/C23H25N5O2/c1-15-7-5-8-16(2)21(15)28-17(3)11-20(18(28)4)14-26-27-23(30)22(29)25-13-19-9-6-10-24-12-19/h5-12,14H,13H2,1-4H3,(H,25,29)(H,27,30)/b26-14-
InChIKeyMLDXBHKDNOAMER-WGARJPEWSA-N
XLogP2.87
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 94836710
N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 94837380
N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 126002051
N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide
CID 94836720
N-benzyl-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836564
N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132910868
N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94837198
2-cyano-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850902
N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3567003
4-[[[2-oxo-2-(pyridin-3-ylmethylamino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 3387447
N'-[(3-nitrophenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 3102319
N'-[(3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 108984681

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide?
The IUPAC name of N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide (CID 94836711) is N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide.
What is the SMILES notation for N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide?
The canonical SMILES for N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide is Cc1cccc(C)c1-n1c(C)cc(/C=N\NC(=O)C(=O)NCc2cccnc2)c1C.
What is the InChIKey of N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide?
The InChIKey is MLDXBHKDNOAMER-WGARJPEWSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-15-7-5-8-16(2)21(15)28-17(3)11-20(18(28)4)14-26-27-23(30)22(29)25-13-19-9-6-10-24-12-19/h5-12,14H,13H2,1-4H3,(H,25,29)(H,27,30)/b26-14-.
What are the key properties of N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide?
N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide has a molecular weight of 403.49 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide is sourced from PubChem (CID 94836711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).