2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide

C15H17N3O2 — CID 6886017

IUPAC2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1
InChIInChI=1S/C15H17N3O2/c1-12-5-7-14(8-6-12)20-11-15(19)17-16-10-13-4-3-9-18(13)2/h3-10H,11H2,1-2H3,(H,17,19)/b16-10+
InChIKeyJRGWBSXEEPIMOL-MHWRWJLKSA-N
MW271.32 g/mol
LogP1.86
Rot. Bonds5

About 2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide

2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide (PubChem CID 6886017) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
PubChem CID6886017
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1
InChIInChI=1S/C15H17N3O2/c1-12-5-7-14(8-6-12)20-11-15(19)17-16-10-13-4-3-9-18(13)2/h3-10H,11H2,1-2H3,(H,17,19)/b16-10+
InChIKeyJRGWBSXEEPIMOL-MHWRWJLKSA-N
XLogP1.86
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide (CID 6886017) is 2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide is Cc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
The InChIKey is JRGWBSXEEPIMOL-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-12-5-7-14(8-6-12)20-11-15(19)17-16-10-13-4-3-9-18(13)2/h3-10H,11H2,1-2H3,(H,17,19)/b16-10+.
What are the key properties of 2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide has a molecular weight of 271.32 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6886017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).