N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide

C21H26N4O2 — CID 94837275

IUPACN'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)N/N=C/c1cc(C)n(-c2cc(C)ccc2C)c1C
InChIInChI=1S/C21H26N4O2/c1-6-9-22-20(26)12-21(27)24-23-13-18-11-16(4)25(17(18)5)19-10-14(2)7-8-15(19)3/h6-8,10-11,13H,1,9,12H2,2-5H3,(H,22,26)(H,24,27)/b23-13+
InChIKeyJJZQTBVMHBJEKI-YDZHTSKRSA-N
MW366.47 g/mol
LogP2.85
Rot. Bonds7

About N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide

N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide (PubChem CID 94837275) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide.

Molecular Properties

Compound NameN'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide
PubChem CID94837275
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)N/N=C/c1cc(C)n(-c2cc(C)ccc2C)c1C
InChIInChI=1S/C21H26N4O2/c1-6-9-22-20(26)12-21(27)24-23-13-18-11-16(4)25(17(18)5)19-10-14(2)7-8-15(19)3/h6-8,10-11,13H,1,9,12H2,2-5H3,(H,22,26)(H,24,27)/b23-13+
InChIKeyJJZQTBVMHBJEKI-YDZHTSKRSA-N
XLogP2.85
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.85
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 94837380
N-cyclohexyl-N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
CID 94837314
N-(4-bromophenyl)-N'-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 5154206
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126135762
N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 4161729
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 45374228
N'-[(3-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 15945666
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126125521
N-(2-chlorophenyl)-N'-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132910863
methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133143901
N-[(Z)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126017981
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143887

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide?
The IUPAC name of N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide (CID 94837275) is N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide.
What is the SMILES notation for N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide?
The canonical SMILES for N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide is C=CCNC(=O)CC(=O)N/N=C/c1cc(C)n(-c2cc(C)ccc2C)c1C.
What is the InChIKey of N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide?
The InChIKey is JJZQTBVMHBJEKI-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-6-9-22-20(26)12-21(27)24-23-13-18-11-16(4)25(17(18)5)19-10-14(2)7-8-15(19)3/h6-8,10-11,13H,1,9,12H2,2-5H3,(H,22,26)(H,24,27)/b23-13+.
What are the key properties of N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide?
N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide has a molecular weight of 366.47 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-prop-2-enylpropanediamide is sourced from PubChem (CID 94837275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).