N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide

C20H26N4O4 — CID 94837279

IUPACN-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
SMILESCOCCNC(=O)CC(=O)N/N=C/c1cc(C)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C20H26N4O4/c1-14-11-16(13-22-23-20(26)12-19(25)21-9-10-27-3)15(2)24(14)17-5-7-18(28-4)8-6-17/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,25)(H,23,26)/b22-13+
InChIKeyTVCJCVJWEXHCOS-LPYMAVHISA-N
MW386.45 g/mol
LogP1.71
Rot. Bonds9

About N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide

N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide (PubChem CID 94837279) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
PubChem CID94837279
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC NameN-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
SMILESCOCCNC(=O)CC(=O)N/N=C/c1cc(C)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C20H26N4O4/c1-14-11-16(13-22-23-20(26)12-19(25)21-9-10-27-3)15(2)24(14)17-5-7-18(28-4)8-6-17/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,25)(H,23,26)/b22-13+
InChIKeyTVCJCVJWEXHCOS-LPYMAVHISA-N
XLogP1.71
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2-(2,4-dimethylphenyl)-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 133143900
N'-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94837316
N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide
CID 94837299
4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5376561
N'-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 6871559
N-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 94836741
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 4304608
N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169634
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
[4-[2,5-dimethyl-3-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]phenyl] acetate
CID 96843766
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838001
N-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836873

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide?
The IUPAC name of N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide (CID 94837279) is N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide.
What is the SMILES notation for N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide?
The canonical SMILES for N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide is COCCNC(=O)CC(=O)N/N=C/c1cc(C)n(-c2ccc(OC)cc2)c1C.
What is the InChIKey of N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide?
The InChIKey is TVCJCVJWEXHCOS-LPYMAVHISA-N. The full InChI is InChI=1S/C20H26N4O4/c1-14-11-16(13-22-23-20(26)12-19(25)21-9-10-27-3)15(2)24(14)17-5-7-18(28-4)8-6-17/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,25)(H,23,26)/b22-13+.
What are the key properties of N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide?
N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide has a molecular weight of 386.45 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide is sourced from PubChem (CID 94837279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).