N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide

C25H28N4O2 — CID 94836613

IUPACN'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
SMILESCc1ccc(-n2c(C)cc(/C=N\NC(=O)C(=O)N[C@H](C)c3ccccc3)c2C)c(C)c1
InChIInChI=1S/C25H28N4O2/c1-16-11-12-23(17(2)13-16)29-18(3)14-22(20(29)5)15-26-28-25(31)24(30)27-19(4)21-9-7-6-8-10-21/h6-15,19H,1-5H3,(H,27,30)(H,28,31)/b26-15-/t19-/m1/s1
InChIKeyDEEWGEUATOEJMA-APQFFPOMSA-N
MW416.53 g/mol
LogP4.04
Rot. Bonds5

About N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide

N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide (PubChem CID 94836613) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
PubChem CID94836613
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
SMILESCc1ccc(-n2c(C)cc(/C=N\NC(=O)C(=O)N[C@H](C)c3ccccc3)c2C)c(C)c1
InChIInChI=1S/C25H28N4O2/c1-16-11-12-23(17(2)13-16)29-18(3)14-22(20(29)5)15-26-28-25(31)24(30)27-19(4)21-9-7-6-8-10-21/h6-15,19H,1-5H3,(H,27,30)(H,28,31)/b26-15-/t19-/m1/s1
InChIKeyDEEWGEUATOEJMA-APQFFPOMSA-N
XLogP4.04
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
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': '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)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-phenyloxamide
CID 94836783
N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 6040057
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 5414803
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94837658
N-(2,4-dimethoxyphenyl)-N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94837129
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(2-methylpropyl)oxamide
CID 94833409
2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 94847399
N-(4-bromophenyl)-N'-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]oxamide
CID 3734442
(2R)-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 92850830
N-(4-bromophenyl)-N'-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 5154206
N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 135821297
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
CID 98058763

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
The IUPAC name of N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide (CID 94836613) is N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide.
What is the SMILES notation for N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
The canonical SMILES for N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide is Cc1ccc(-n2c(C)cc(/C=N\NC(=O)C(=O)N[C@H](C)c3ccccc3)c2C)c(C)c1.
What is the InChIKey of N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
The InChIKey is DEEWGEUATOEJMA-APQFFPOMSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-16-11-12-23(17(2)13-16)29-18(3)14-22(20(29)5)15-26-28-25(31)24(30)27-19(4)21-9-7-6-8-10-21/h6-15,19H,1-5H3,(H,27,30)(H,28,31)/b26-15-/t19-/m1/s1.
What are the key properties of N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide has a molecular weight of 416.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide is sourced from PubChem (CID 94836613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).