2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide

C16H19N3O2 — CID 6881488

IUPAC2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1C
InChIInChI=1S/C16H19N3O2/c1-12-6-7-15(9-13(12)2)21-11-16(20)18-17-10-14-5-4-8-19(14)3/h4-10H,11H2,1-3H3,(H,18,20)/b17-10+
InChIKeyWDPNNNLUNAJNKQ-LICLKQGHSA-N
MW285.35 g/mol
LogP2.17
Rot. Bonds5

About 2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide

2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide (PubChem CID 6881488) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
PubChem CID6881488
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1C
InChIInChI=1S/C16H19N3O2/c1-12-6-7-15(9-13(12)2)21-11-16(20)18-17-10-14-5-4-8-19(14)3/h4-10H,11H2,1-3H3,(H,18,20)/b17-10+
InChIKeyWDPNNNLUNAJNKQ-LICLKQGHSA-N
XLogP2.17
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.17
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-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide (CID 6881488) is 2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide is Cc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
The InChIKey is WDPNNNLUNAJNKQ-LICLKQGHSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-6-7-15(9-13(12)2)21-11-16(20)18-17-10-14-5-4-8-19(14)3/h4-10H,11H2,1-3H3,(H,18,20)/b17-10+.
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide has a molecular weight of 285.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6881488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).